##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     SHELXL-97
_journal_date_recd_electronic     2011-12-02
_journal_date_accepted     2011-12-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     o86
_journal_page_last     o86
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681105224X
_journal_coeditor_code     SU2343
_publ_contact_author_name     'Kanwal, Nosheen'
_publ_contact_author_address
;
Department of Chemistry,
Lahore College for Women University
Lahore 54000,
Pakistan
;
_publ_contact_author_email     nosheen.chem.lcwu@gmail.com
_publ_section_title
;
2-{1-[(2-Nitrobenzenesulfonamido)methyl]cyclohexyl}acetic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Kanwal, Nosheen'
;
Department of Chemistry
Lahore College for Women University
Lahore 54000
Pakistan
;
    'Akbar Hussain, Erum'
;
Department of Chemistry
Lahore College for Women University
Lahore 54000
Pakistan
;
    'S̨ahin, Onur'
;
Department of Physics
Ondokuz Mayıs University
TR-55139 Samsun
Turkey
;
    'Büyükgüngör, Orhan'
;
Department of Physics
Ondokuz Mayıs University
TR-55139 Samsun
Turkey
;
data_I
_chemical_name_systematic
;
2-{1-[(2-Nitrobenzenesulfonamido)methyl]cyclohexyl}acetic acid
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H20 N2 O6 S'
_chemical_formula_sum     'C15 H20 N2 O6 S'
_chemical_formula_iupac     'C15 H20 N2 O6 S'
_chemical_formula_weight     356.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.7383(2)
_cell_length_b     20.7319(5)
_cell_length_c     11.9460(3)
_cell_angle_alpha     90.00
_cell_angle_beta     116.8690(10)
_cell_angle_gamma     90.00
_cell_volume     1709.59(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5311
_cell_measurement_theta_min     2.87
_cell_measurement_theta_max     27.16
_cell_measurement_temperature     296
_exptl_crystal_description     Block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.37
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.32
_exptl_crystal_density_diffrn     1.385
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     752
_exptl_absorpt_coefficient_mu     0.223
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details     ?
_diffrn_ambient_temperature     296
_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 APEXII CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17069
_diffrn_reflns_av_R_equivalents     0.0224
_diffrn_reflns_av_sigmaI/netI     0.0222
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     28.30
_diffrn_reflns_theta_full     28.30
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_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     4247
_reflns_number_gt     3202
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0573
_refine_ls_R_factor_gt     0.0397
_refine_ls_wR_factor_gt     0.0972
_refine_ls_wR_factor_ref     0.1098
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     4247
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0492P)²+0.4452P] 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     0.286
_refine_diff_density_min     -0.319
_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'
    'S' 'S' 0.1246 0.1234
                         '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 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.2548(2) 0.54510(7) 0.24581(13) 0.0348(3) Uani d . 1 1 . .
    C C2 0.1197(2) 0.59198(8) 0.14519(15) 0.0438(4) Uani d . 1 1 . .
    H H2A 0.1787 0.6344 0.1619 0.053 Uiso calc R 1 1 . .
    H H2B 0.1059 0.5781 0.0640 0.053 Uiso calc R 1 1 . .
    C C3 -0.0799(3) 0.59682(9) 0.13939(18) 0.0553(4) Uani d . 1 1 . .
    H H3A -0.1568 0.6283 0.0765 0.066 Uiso calc R 1 1 . .
    H H3B -0.1449 0.5554 0.1153 0.066 Uiso calc R 1 1 . .
    C C4 -0.0631(3) 0.61664(10) 0.2658(2) 0.0656(5) Uani d . 1 1 . .
    H H4A -0.0060 0.6593 0.2871 0.079 Uiso calc R 1 1 . .
    H H4B -0.1912 0.6185 0.2615 0.079 Uiso calc R 1 1 . .
    C C5 0.0607(3) 0.56932(10) 0.36644(19) 0.0638(5) Uani d . 1 1 . .
    H H5A -0.0033 0.5277 0.3493 0.077 Uiso calc R 1 1 . .
    H H5B 0.0743 0.5841 0.4471 0.077 Uiso calc R 1 1 . .
    C C6 0.2613(3) 0.56180(9) 0.37290(15) 0.0498(4) Uani d . 1 1 . .
    H H6A 0.3309 0.5281 0.4327 0.060 Uiso calc R 1 1 . .
    H H6B 0.3327 0.6017 0.4036 0.060 Uiso calc R 1 1 . .
    C C7 0.4633(2) 0.55220(8) 0.26081(15) 0.0441(4) Uani d . 1 1 . .
    H H7A 0.5016 0.5971 0.2766 0.053 Uiso calc R 1 1 . .
    H H7B 0.5509 0.5275 0.3333 0.053 Uiso calc R 1 1 . .
    C C8 0.4837(2) 0.52997(8) 0.14850(17) 0.0453(4) Uani d . 1 1 . .
    C C9 0.1812(2) 0.47606(7) 0.20560(14) 0.0371(3) Uani d . 1 1 . .
    H H9A 0.0581 0.4708 0.2075 0.045 Uiso calc R 1 1 . .
    H H9B 0.1595 0.4694 0.1199 0.045 Uiso calc R 1 1 . .
    C C10 0.0958(2) 0.31795(7) 0.19092(14) 0.0377(3) Uani d . 1 1 . .
    C C11 0.1750(2) 0.27787(7) 0.13323(14) 0.0408(3) Uani d . 1 1 . .
    C C12 0.0613(3) 0.23949(8) 0.03334(17) 0.0548(4) Uani d . 1 1 . .
    H H12 0.1174 0.2125 -0.0034 0.066 Uiso calc R 1 1 . .
    C C13 -0.1371(3) 0.24136(10) -0.01188(19) 0.0648(5) Uani d . 1 1 . .
    H H13 -0.2155 0.2159 -0.0802 0.078 Uiso calc R 1 1 . .
    C C14 -0.2189(3) 0.28022(10) 0.0429(2) 0.0632(5) Uani d . 1 1 . .
    H H14 -0.3528 0.2813 0.0116 0.076 Uiso calc R 1 1 . .
    C C15 -0.1039(2) 0.31806(8) 0.14452(18) 0.0510(4) Uani d . 1 1 . .
    H H15 -0.1610 0.3439 0.1823 0.061 Uiso calc R 1 1 . .
    N N1 0.3172(2) 0.42711(6) 0.28645(14) 0.0441(3) Uani d . 1 1 . .
    H H1 0.398(3) 0.4174(9) 0.2660(18) 0.054(6) Uiso d . 1 1 . .
    N N2 0.3849(2) 0.27452(7) 0.17499(14) 0.0516(4) Uani d . 1 1 . .
    O O1 0.4004(2) 0.32564(6) 0.40392(11) 0.0645(4) Uani d . 1 1 . .
    O O2 0.1074(2) 0.38599(6) 0.37366(13) 0.0643(4) Uani d . 1 1 . .
    O O3 0.47073(19) 0.32459(7) 0.18100(16) 0.0724(4) Uani d . 1 1 . .
    O O4 0.4618(2) 0.22220(7) 0.19748(17) 0.0839(5) Uani d . 1 1 . .
    O O5 0.4434(2) 0.56977(6) 0.05920(13) 0.0641(4) Uani d . 1 1 . .
    H H5 0.4596 0.5525 0.0030 0.096 Uiso calc R 1 1 . .
    O O6 0.5377(2) 0.47314(6) 0.14477(13) 0.0626(4) Uani d . 1 1 . .
    S S1 0.23737(6) 0.364280(19) 0.32720(4) 0.04464(13) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.532(2) ?
    C1 C9 . 1.5350(19) ?
    C1 C6 . 1.536(2) ?
    C1 C7 . 1.548(2) ?
    C2 C3 . 1.518(2) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.513(3) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.512(3) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C6 . 1.527(3) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C8 . 1.493(2) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 O6 . 1.258(2) ?
    C8 O5 . 1.271(2) ?
    C9 N1 . 1.467(2) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C15 . 1.386(2) ?
    C10 C11 . 1.387(2) ?
    C10 S1 . 1.7779(15) ?
    C11 C12 . 1.372(2) ?
    C11 N2 . 1.470(2) ?
    C12 C13 . 1.379(3) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.360(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.380(3) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    N1 S1 . 1.6084(14) ?
    N1 H1 . 0.790(19) ?
    N2 O4 . 1.2077(19) ?
    N2 O3 . 1.2167(19) ?
    O1 S1 . 1.4244(13) ?
    O2 S1 . 1.4240(13) ?
    O5 H5 . 0.8200 ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C9 . . 108.72(12) ?
    C2 C1 C6 . . 109.79(13) ?
    C9 C1 C6 . . 111.18(12) ?
    C2 C1 C7 . . 109.67(12) ?
    C9 C1 C7 . . 110.16(12) ?
    C6 C1 C7 . . 107.29(12) ?
    C3 C2 C1 . . 113.41(13) ?
    C3 C2 H2A . . 108.9 ?
    C1 C2 H2A . . 108.9 ?
    C3 C2 H2B . . 108.9 ?
    C1 C2 H2B . . 108.9 ?
    H2A C2 H2B . . 107.7 ?
    C4 C3 C2 . . 110.23(15) ?
    C4 C3 H3A . . 109.6 ?
    C2 C3 H3A . . 109.6 ?
    C4 C3 H3B . . 109.6 ?
    C2 C3 H3B . . 109.6 ?
    H3A C3 H3B . . 108.1 ?
    C5 C4 C3 . . 110.83(15) ?
    C5 C4 H4A . . 109.5 ?
    C3 C4 H4A . . 109.5 ?
    C5 C4 H4B . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 108.1 ?
    C4 C5 C6 . . 111.75(16) ?
    C4 C5 H5A . . 109.3 ?
    C6 C5 H5A . . 109.3 ?
    C4 C5 H5B . . 109.3 ?
    C6 C5 H5B . . 109.3 ?
    H5A C5 H5B . . 107.9 ?
    C5 C6 C1 . . 113.24(14) ?
    C5 C6 H6A . . 108.9 ?
    C1 C6 H6A . . 108.9 ?
    C5 C6 H6B . . 108.9 ?
    C1 C6 H6B . . 108.9 ?
    H6A C6 H6B . . 107.7 ?
    C8 C7 C1 . . 113.23(12) ?
    C8 C7 H7A . . 108.9 ?
    C1 C7 H7A . . 108.9 ?
    C8 C7 H7B . . 108.9 ?
    C1 C7 H7B . . 108.9 ?
    H7A C7 H7B . . 107.7 ?
    O6 C8 O5 . . 122.54(16) ?
    O6 C8 C7 . . 119.54(15) ?
    O5 C8 C7 . . 117.92(15) ?
    N1 C9 C1 . . 112.64(12) ?
    N1 C9 H9A . . 109.1 ?
    C1 C9 H9A . . 109.1 ?
    N1 C9 H9B . . 109.1 ?
    C1 C9 H9B . . 109.1 ?
    H9A C9 H9B . . 107.8 ?
    C15 C10 C11 . . 117.76(15) ?
    C15 C10 S1 . . 118.65(13) ?
    C11 C10 S1 . . 123.43(12) ?
    C12 C11 C10 . . 121.73(16) ?
    C12 C11 N2 . . 116.35(15) ?
    C10 C11 N2 . . 121.92(14) ?
    C11 C12 C13 . . 119.16(18) ?
    C11 C12 H12 . . 120.4 ?
    C13 C12 H12 . . 120.4 ?
    C14 C13 C12 . . 120.38(18) ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C13 C14 C15 . . 120.32(18) ?
    C13 C14 H14 . . 119.8 ?
    C15 C14 H14 . . 119.8 ?
    C14 C15 C10 . . 120.63(17) ?
    C14 C15 H15 . . 119.7 ?
    C10 C15 H15 . . 119.7 ?
    C9 N1 S1 . . 120.04(11) ?
    C9 N1 H1 . . 113.8(14) ?
    S1 N1 H1 . . 110.6(14) ?
    O4 N2 O3 . . 123.53(16) ?
    O4 N2 C11 . . 118.41(15) ?
    O3 N2 C11 . . 118.01(14) ?
    C8 O5 H5 . . 109.5 ?
    O2 S1 O1 . . 120.24(9) ?
    O2 S1 N1 . . 107.30(8) ?
    O1 S1 N1 . . 107.49(8) ?
    O2 S1 C10 . . 106.03(8) ?
    O1 S1 C10 . . 106.58(7) ?
    N1 S1 C10 . . 108.81(7) ?
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
    C9 C1 C2 C3 . . . . 69.39(17) ?
    C6 C1 C2 C3 . . . . -52.45(18) ?
    C7 C1 C2 C3 . . . . -170.10(13) ?
    C1 C2 C3 C4 . . . . 57.0(2) ?
    C2 C3 C4 C5 . . . . -57.7(2) ?
    C3 C4 C5 C6 . . . . 56.3(2) ?
    C4 C5 C6 C1 . . . . -53.1(2) ?
    C2 C1 C6 C5 . . . . 50.00(18) ?
    C9 C1 C6 C5 . . . . -70.36(18) ?
    C7 C1 C6 C5 . . . . 169.12(15) ?
    C2 C1 C7 C8 . . . . -67.57(17) ?
    C9 C1 C7 C8 . . . . 52.07(17) ?
    C6 C1 C7 C8 . . . . 173.23(14) ?
    C1 C7 C8 O6 . . . . -94.18(18) ?
    C1 C7 C8 O5 . . . . 85.21(18) ?
    C2 C1 C9 N1 . . . . 171.39(13) ?
    C6 C1 C9 N1 . . . . -67.63(17) ?
    C7 C1 C9 N1 . . . . 51.19(17) ?
    C15 C10 C11 C12 . . . . 0.2(2) ?
    S1 C10 C11 C12 . . . . 175.44(13) ?
    C15 C10 C11 N2 . . . . 179.68(14) ?
    S1 C10 C11 N2 . . . . -5.0(2) ?
    C10 C11 C12 C13 . . . . 0.8(3) ?
    N2 C11 C12 C13 . . . . -178.76(16) ?
    C11 C12 C13 C14 . . . . -0.8(3) ?
    C12 C13 C14 C15 . . . . -0.2(3) ?
    C13 C14 C15 C10 . . . . 1.2(3) ?
    C11 C10 C15 C14 . . . . -1.1(2) ?
    S1 C10 C15 C14 . . . . -176.65(14) ?
    C1 C9 N1 S1 . . . . 139.40(12) ?
    C12 C11 N2 O4 . . . . -52.4(2) ?
    C10 C11 N2 O4 . . . . 128.05(18) ?
    C12 C11 N2 O3 . . . . 125.20(18) ?
    C10 C11 N2 O3 . . . . -54.3(2) ?
    C9 N1 S1 O2 . . . . -49.77(14) ?
    C9 N1 S1 O1 . . . . 179.59(12) ?
    C9 N1 S1 C10 . . . . 64.54(14) ?
    C15 C10 S1 O2 . . . . 8.75(15) ?
    C11 C10 S1 O2 . . . . -166.48(13) ?
    C15 C10 S1 O1 . . . . 137.98(13) ?
    C11 C10 S1 O1 . . . . -37.26(15) ?
    C15 C10 S1 N1 . . . . -106.38(13) ?
    C11 C10 S1 N1 . . . . 78.38(14) ?
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
    N1 H1 O3 . 0.790(19) 2.362(19) 2.978(2) 135.6(18)
    N1 H1 O6 . 0.790(19) 2.455(19) 3.050(2) 133.0(18)
    O5 H5 O6 3_665 0.82 1.85 2.6595(18) 168
    C12 H12 O2 4_565 0.93 2.50 3.339(2) 151
