##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2009-07-05
_journal_date_accepted     2009-07-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      8
_journal_page_first     o1834
_journal_page_last     o1835
_journal_paper_category     QO
_journal_coeditor_code     HK2735
_publ_contact_author
;
Muhammad Nawaz Tahir
University of Sargodha,
Department of Physics,
Sargodha
Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com'
_publ_contact_author_fax     '0092 48 32 22 121'
_publ_contact_author_phone     '0092 48 92 30 914'
_publ_section_title
;\
(2-Aminophenyl)[(5S)-5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-\
pyrazol-1-yl]methanone
;
loop_
    _publ_author_name
    _publ_author_address
    'Arfan, Mohammad'
;
Institute of Chemical Sciences,
University of Peshawar,
Peshawar 25120
Pakistan
;
    'Tahir, M. Nawaz'
;
Department of Physics,
University of Sargodha,
Sargodha
Pakistan
;
    'Khan, Rasool'
;
Institute of Chemical Sciences,
University of Peshawar,
Peshawar 25120
Pakistan
;
    'Saba, Sumbal'
;
Institute of Chemical Sciences,
University of Peshawar,
Peshawar 25120
Pakistan
;
    'Iqbal, Mohammad S.'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(2-Aminophenyl)[(5S)-5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-\
pyrazol-1-yl]methanone
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H15 N3 O2'
_chemical_formula_sum     'C12 H15 N3 O2'
_chemical_formula_iupac     'C12 H15 N3 O2'
_chemical_formula_weight     233.27
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,y,1/2-z
    5 -x,-y,-z
    6 1/2+x,1/2+y,1/2-z
    7 1/2-x,1/2+y,z
    8 x,-y,1/2+z
_cell_length_a     23.5705(7)
_cell_length_b     11.3547(4)
_cell_length_c     9.1848(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2458.18(14)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3163
_cell_measurement_theta_min     2.98
_cell_measurement_theta_max     28.73
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.261
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     992
_exptl_absorpt_coefficient_mu     0.088
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.975
_exptl_absorpt_correction_T_max     0.984
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.40
_diffrn_reflns_number     14464
_diffrn_reflns_av_R_equivalents     0.0218
_diffrn_reflns_av_sigmaI/netI     0.0201
_diffrn_reflns_theta_min     2.98
_diffrn_reflns_theta_max     28.73
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -31
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3163
_reflns_number_gt     2438
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0596
_refine_ls_R_factor_gt     0.0442
_refine_ls_wR_factor_gt     0.1157
_refine_ls_wR_factor_ref     0.1259
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     3163
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0599P)²+0.624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.298
_refine_diff_density_min     -0.198
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                  'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
                                'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    O O1 0.05818(4) 0.11538(8) 0.14455(10) 0.0359(3) Uani . . 1.000
    O O2 0.00495(5) 0.31866(9) -0.00220(13) 0.0505(3) Uani . . 1.000
    N N1 0.06263(5) 0.10115(11) 0.45251(14) 0.0379(4) Uani . . 1.000
    N N2 0.09915(5) 0.28723(10) 0.08904(12) 0.0351(3) Uani . . 1.000
    N N3 0.13457(5) 0.38251(10) 0.12462(13) 0.0378(3) Uani . . 1.000
    C C1 0.13799(5) 0.16794(10) 0.28915(14) 0.0299(3) Uani . . 1.000
    C C2 0.11982(5) 0.11841(10) 0.42083(14) 0.0301(3) Uani . . 1.000
    C C3 0.16031(6) 0.09259(12) 0.52774(16) 0.0398(4) Uani . . 1.000
    C C4 0.21706(6) 0.11357(14) 0.50342(19) 0.0500(5) Uani . . 1.000
    C C5 0.23509(6) 0.16073(16) 0.3730(2) 0.0536(5) Uani . . 1.000
    C C6 0.19585(5) 0.18704(13) 0.26614(17) 0.0418(4) Uani . . 1.000
    C C7 0.09593(5) 0.18893(11) 0.17072(13) 0.0294(3) Uani . . 1.000
    C C8 0.06207(6) 0.31127(13) -0.04089(15) 0.0395(4) Uani . . 1.000
    C C9 0.08216(7) 0.43582(15) -0.08055(19) 0.0521(5) Uani . . 1.000
    C C10 0.12563(6) 0.46354(12) 0.03036(16) 0.0401(4) Uani . . 1.000
    C C11 0.15629(9) 0.57783(15) 0.0355(2) 0.0616(6) Uani . . 1.000
    C C12 0.07320(8) 0.22171(17) -0.15852(18) 0.0565(6) Uani . . 1.000
    H H1A 0.0417(7) 0.0897(15) 0.376(2) 0.0454 Uiso . . 1.000
    H H1B 0.0558(7) 0.0465(16) 0.520(2) 0.0454 Uiso . . 1.000
    H H2 -0.00781 0.25221 0.00998 0.0606 Uiso . . 1.000
    H H3 0.14873 0.06089 0.61624 0.047(4) Uiso . . 1.000
    H H4 0.24343 0.09581 0.57548 0.058(5) Uiso . . 1.000
    H H5 0.27347 0.17474 0.35709 0.065(5) Uiso . . 1.000
    H H6 0.20811 0.21786 0.17776 0.046(4) Uiso . . 1.000
    H H9A 0.05099 0.49149 -0.07606 0.0624 Uiso . . 1.000
    H H9B 0.09834 0.43743 -0.17763 0.0624 Uiso . . 1.000
    H H11A 0.18200 0.57798 0.11659 0.0924 Uiso . . 1.000
    H H11B 0.17722 0.58855 -0.05315 0.0924 Uiso . . 1.000
    H H11C 0.12945 0.64081 0.04652 0.0924 Uiso . . 1.000
    H H12A 0.05694 0.24852 -0.24844 0.0848 Uiso . . 1.000
    H H12B 0.11338 0.21170 -0.17043 0.0848 Uiso . . 1.000
    H H12C 0.05638 0.14785 -0.13165 0.0848 Uiso . . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C7 . . 1.2438(15) no
    O2 C8 . . 1.3950(18) no
    O2 H2 . . 0.8200 no
    N1 C2 . . 1.3929(17) no
    N2 C7 . . 1.3470(17) no
    N2 C8 . . 1.5042(18) no
    N2 N3 . . 1.4051(16) no
    N3 C10 . . 1.2808(18) no
    N1 H1B . . 0.892(18) no
    N1 H1A . . 0.868(18) no
    C1 C2 . . 1.4009(18) no
    C1 C6 . . 1.3970(17) no
    C1 C7 . . 1.4909(17) no
    C2 C3 . . 1.4004(19) no
    C3 C4 . . 1.377(2) no
    C4 C5 . . 1.379(2) no
    C5 C6 . . 1.381(2) no
    C8 C9 . . 1.535(2) no
    C8 C12 . . 1.507(2) no
    C9 C10 . . 1.479(2) no
    C10 C11 . . 1.486(2) no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C6 H6 . . 0.9300 no
    C9 H9A . . 0.9700 no
    C9 H9B . . 0.9700 no
    C11 H11A . . 0.9600 no
    C11 H11B . . 0.9600 no
    C11 H11C . . 0.9600 no
    C12 H12A . . 0.9600 no
    C12 H12B . . 0.9600 no
    C12 H12C . . 0.9600 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 O2 2.9527(14) . . no
    O1 N1 2.8351(16) . . no
    O1 C12 3.0548(19) . . no
    O1 N1 2.9882(15) . 4_555 no
    O1 N1 3.0277(16) . 8_554 no
    O2 N1 2.9741(16) . 4_555 no
    O2 O1 2.9527(14) . . no
    O1 H1A 2.380(17) . 4_555 no
    O1 H12C 2.5600 . . no
    O1 H1B 2.166(18) . 8_554 no
    O1 H1A 2.181(18) . . no
    O1 H2 2.5200 . . no
    O2 H12A 2.8300 . 4_554 no
    O2 H9A 2.6300 . 5_565 no
    N1 O1 2.8351(16) . . no
    N1 O1 2.9882(15) . 4_555 no
    N1 O2 2.9741(16) . 4_555 no
    N1 O1 3.0277(16) . 8_555 no
    N3 C6 2.9499(18) . . no
    N1 H2 2.1700 . 4_555 no
    N1 H12C 2.9300 . 8_555 no
    N2 H6 2.8100 . . no
    N3 H6 2.6000 . . no
    N3 H4 2.9200 . 2_554 no
    N3 H9B 2.8700 . 8_565 no
    C6 N3 2.9499(18) . . no
    C12 O1 3.0548(19) . . no
    C1 H3 3.0600 . 8_554 no
    C2 H11C 2.9800 . 8_565 no
    C4 H6 3.0600 . 2_555 no
    C6 H11B 3.0700 . 8_565 no
    C7 H2 2.9500 . . no
    C7 H12C 2.9700 . . no
    C7 H1A 2.541(18) . . no
    C10 H9B 2.9800 . 8_565 no
    C11 H4 3.1000 . 2_554 no
    C11 H9B 2.9700 . 8_565 no
    H1A O1 2.181(18) . . no
    H1A C7 2.541(18) . . no
    H1A O1 2.380(17) . 4_555 no
    H1A H2 2.2700 . 4_555 no
    H1B H3 2.3700 . . no
    H1B O1 2.166(18) . 8_555 no
    H2 O1 2.5200 . . no
    H2 C7 2.9500 . . no
    H2 H12C 2.3200 . . no
    H2 N1 2.1700 . 4_555 no
    H2 H1A 2.2700 . 4_555 no
    H3 H1B 2.3700 . . no
    H3 C1 3.0600 . 8_555 no
    H4 N3 2.9200 . 2_555 no
    H4 C11 3.1000 . 2_555 no
    H4 H6 2.5800 . 2_555 no
    H6 N2 2.8100 . . no
    H6 N3 2.6000 . . no
    H6 C4 3.0600 . 2_554 no
    H6 H4 2.5800 . 2_554 no
    H9A O2 2.6300 . 5_565 no
    H9B H12A 2.4400 . . no
    H9B H12B 2.5900 . . no
    H9B N3 2.8700 . 8_564 no
    H9B C10 2.9800 . 8_564 no
    H9B C11 2.9700 . 8_564 no
    H11B C6 3.0700 . 8_564 no
    H11C C2 2.9800 . 8_564 no
    H12A H9B 2.4400 . . no
    H12A O2 2.8300 . 4_554 no
    H12B H9B 2.5900 . . no
    H12C O1 2.5600 . . no
    H12C C7 2.9700 . . no
    H12C H2 2.3200 . . no
    H12C N1 2.9300 . 8_554 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C8 O2 H2 . . . 109.00 no
    N3 N2 C7 . . . 122.82(11) no
    N3 N2 C8 . . . 112.96(10) no
    C7 N2 C8 . . . 124.02(11) no
    N2 N3 C10 . . . 107.35(11) no
    C2 N1 H1B . . . 114.7(11) no
    C2 N1 H1A . . . 113.7(12) no
    H1A N1 H1B . . . 110.8(16) no
    C2 C1 C6 . . . 119.43(12) no
    C2 C1 C7 . . . 119.39(10) no
    C6 C1 C7 . . . 120.93(12) no
    N1 C2 C1 . . . 122.19(11) no
    C1 C2 C3 . . . 118.76(11) no
    N1 C2 C3 . . . 118.92(12) no
    C2 C3 C4 . . . 120.80(14) no
    C3 C4 C5 . . . 120.49(14) no
    C4 C5 C6 . . . 119.66(13) no
    C1 C6 C5 . . . 120.84(14) no
    N2 C7 C1 . . . 120.09(11) no
    O1 C7 N2 . . . 119.28(11) no
    O1 C7 C1 . . . 120.62(11) no
    O2 C8 C9 . . . 107.62(12) no
    O2 C8 C12 . . . 113.04(13) no
    O2 C8 N2 . . . 111.69(11) no
    N2 C8 C9 . . . 100.15(11) no
    N2 C8 C12 . . . 110.20(12) no
    C9 C8 C12 . . . 113.45(13) no
    C8 C9 C10 . . . 104.26(13) no
    N3 C10 C11 . . . 121.72(14) no
    C9 C10 C11 . . . 123.00(14) no
    N3 C10 C9 . . . 115.26(13) no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C4 C5 H5 . . . 120.00 no
    C6 C5 H5 . . . 120.00 no
    C1 C6 H6 . . . 120.00 no
    C5 C6 H6 . . . 120.00 no
    C8 C9 H9A . . . 111.00 no
    C8 C9 H9B . . . 111.00 no
    C10 C9 H9A . . . 111.00 no
    C10 C9 H9B . . . 111.00 no
    H9A C9 H9B . . . 109.00 no
    C10 C11 H11A . . . 109.00 no
    C10 C11 H11B . . . 109.00 no
    C10 C11 H11C . . . 109.00 no
    H11A C11 H11B . . . 109.00 no
    H11A C11 H11C . . . 109.00 no
    H11B C11 H11C . . . 109.00 no
    C8 C12 H12A . . . 109.00 no
    C8 C12 H12B . . . 109.00 no
    C8 C12 H12C . . . 109.00 no
    H12A C12 H12B . . . 109.00 no
    H12A C12 H12C . . . 109.00 no
    H12B C12 H12C . . . 109.00 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 N2 N3 C10 . . . . -176.72(12) no
    C8 N2 N3 C10 . . . . -1.71(15) no
    N3 N2 C7 O1 . . . . 170.03(11) no
    N3 N2 C7 C1 . . . . -11.16(18) no
    C8 N2 C7 O1 . . . . -4.42(19) no
    C8 N2 C7 C1 . . . . 174.39(11) no
    N3 N2 C8 O2 . . . . -112.23(12) no
    N3 N2 C8 C9 . . . . 1.48(14) no
    N3 N2 C8 C12 . . . . 121.25(13) no
    C7 N2 C8 O2 . . . . 62.70(16) no
    C7 N2 C8 C9 . . . . 176.42(12) no
    C7 N2 C8 C12 . . . . -63.81(17) no
    N2 N3 C10 C9 . . . . 1.18(17) no
    N2 N3 C10 C11 . . . . 179.96(13) no
    C6 C1 C2 N1 . . . . 177.60(12) no
    C6 C1 C2 C3 . . . . 1.86(18) no
    C7 C1 C2 N1 . . . . -8.09(18) no
    C7 C1 C2 C3 . . . . 176.17(11) no
    C2 C1 C6 C5 . . . . -1.8(2) no
    C7 C1 C6 C5 . . . . -176.01(14) no
    C2 C1 C7 O1 . . . . -40.35(17) no
    C2 C1 C7 N2 . . . . 140.86(12) no
    C6 C1 C7 O1 . . . . 133.87(13) no
    C6 C1 C7 N2 . . . . -44.92(17) no
    N1 C2 C3 C4 . . . . -176.93(13) no
    C1 C2 C3 C4 . . . . -1.1(2) no
    C2 C3 C4 C5 . . . . 0.1(2) no
    C3 C4 C5 C6 . . . . 0.0(2) no
    C4 C5 C6 C1 . . . . 0.9(2) no
    O2 C8 C9 C10 . . . . 116.07(13) no
    N2 C8 C9 C10 . . . . -0.73(14) no
    C12 C8 C9 C10 . . . . -118.11(14) no
    C8 C9 C10 N3 . . . . -0.24(18) no
    C8 C9 C10 C11 . . . . -179.00(14) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O1 . 0.868(18) 2.181(18) 2.8351(16) 131.9(15) yes
    N1 H1A O1 4_555 0.868(18) 2.380(17) 2.9882(15) 127.4(15) yes
    N1 H1B O1 8_555 0.892(18) 2.166(18) 3.0277(16) 162.4(16) yes
    O2 H2 O1 . 0.82 2.52 2.9527(14) 114 yes
    O2 H2 N1 4_555 0.82 2.17 2.9741(16) 165 yes
    C6 H6 N3 . 0.93 2.60 2.9499(18) 103 yes
    C12 H12C O1 . 0.96 2.56 3.0548(19) 112 yes
