##############################################################################
###                                                                        ###
###        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/  #
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# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
4-(4-Chlorophenyl)-5-phenylisoxazole
;
_chemical_name_common     ' isoxazole'
_chemical_formula_moiety     'C15 H10 Cl N O'
_chemical_formula_sum     'C15 H10 Cl N O '
_chemical_formula_iupac     'C15 H10 Cl N O'
_chemical_formula_weight     255.69
_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     6.554(2)
_cell_length_b     25.966(2)
_cell_length_c     7.4721(19)
_cell_angle_alpha     90.00
_cell_angle_beta     106.171(3)
_cell_angle_gamma     90.00
_cell_volume     1221.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2895
_cell_measurement_theta_min     2.35
_cell_measurement_theta_max     25.02
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.391
_exptl_crystal_density_meas     1.39
_exptl_crystal_density_method     'none'
_exptl_crystal_F_000     528
_exptl_absorpt_coefficient_mu     0.298
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.928
_exptl_absorpt_correction_T_max     0.952
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2820
_diffrn_reflns_av_R_equivalents     0.0498
_diffrn_reflns_av_sigmaI/netI     0.0317
_diffrn_reflns_theta_min     2.94
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     2132
_reflns_number_gt     1851
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0677
_refine_ls_R_factor_gt     0.0625
_refine_ls_wR_factor_gt     0.1902
_refine_ls_wR_factor_ref     0.1965
_refine_ls_goodness_of_fit_ref     1.149
_refine_ls_restrained_S_all     1.149
_refine_ls_number_reflns     2132
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1057P)²+0.4763P] 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     0.013
_refine_ls_shift/su_mean     0.002
_refine_diff_density_max     0.273
_refine_diff_density_min     -0.397
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.024(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'SMART (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)'
_computing_publication_material
;
enCIFer (Allen et al.,  2004) and PARST (Nardelli, 1995)
;
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_disorder_assembly
    _atom_site_disorder_group
    N N1 0.1131(4) 0.71167(11) 0.9809(4) 0.0706(8) Uani d . 1 . .
    O O1 0.0578(3) 0.65915(8) 0.9619(3) 0.0655(6) Uani d . 1 . .
    C C2 0.1585(4) 0.63669(11) 0.8469(4) 0.0539(7) Uani d . 1 . .
    C C3 0.1165(5) 0.58171(11) 0.8114(4) 0.0592(7) Uani d . 1 . .
    C C4 -0.0886(6) 0.56265(14) 0.7745(5) 0.0757(9) Uani d . 1 . .
    C C5 -0.1270(7) 0.51065(16) 0.7433(7) 0.0921(12) Uani d . 1 . .
    C C6 0.0349(8) 0.47763(15) 0.7496(6) 0.0913(12) Uani d . 1 . .
    C C7 0.2396(7) 0.49578(15) 0.7837(6) 0.0865(11) Uani d . 1 . .
    C C8 0.2801(6) 0.54770(13) 0.8143(5) 0.0710(9) Uani d . 1 . .
    C C9 0.2800(4) 0.67225(11) 0.7910(4) 0.0524(7) Uani d . 1 . .
    C C10 0.2441(5) 0.71820(12) 0.8794(4) 0.0632(8) Uani d . 1 . .
    C C11 0.4076(4) 0.66740(10) 0.6569(4) 0.0506(6) Uani d . 1 . .
    C C12 0.5940(4) 0.69549(11) 0.6830(4) 0.0560(7) Uani d . 1 . .
    C C13 0.7069(4) 0.69393(11) 0.5508(4) 0.0587(7) Uani d . 1 . .
    C C14 0.6323(5) 0.66396(11) 0.3947(5) 0.0596(8) Uani d . 1 . .
    Cl Cl1 0.77032(15) 0.66286(4) 0.22763(14) 0.0817(4) Uani d . 1 . .
    C C15 0.4495(5) 0.63545(13) 0.3666(5) 0.0641(8) Uani d . 1 . .
    C C16 0.3369(5) 0.63760(11) 0.4988(4) 0.0586(7) Uani d . 1 . .
    H H8 0.431(7) 0.5603(15) 0.846(5) 0.086(11) Uiso d . 1 . .
    H H10 0.297(5) 0.7525(13) 0.865(5) 0.069(9) Uiso d . 1 . .
    H H12 0.650(5) 0.7156(13) 0.801(5) 0.073(10) Uiso d . 1 . .
    H H13 0.836(6) 0.7127(13) 0.568(5) 0.070(9) Uiso d . 1 . .
    H H16 0.204(6) 0.6189(14) 0.476(5) 0.075(9) Uiso d . 1 . .
    H H15 0.394(6) 0.6146(16) 0.256(6) 0.094(12) Uiso d . 1 . .
    H H7 0.353(7) 0.4749(18) 0.780(6) 0.102(13) Uiso d . 1 . .
    H H4 -0.208(6) 0.5869(15) 0.763(5) 0.085(11) Uiso d . 1 . .
    H H6 0.014(7) 0.4435(19) 0.723(6) 0.102(13) Uiso d . 1 . .
    H H5 -0.270(8) 0.4997(19) 0.722(7) 0.122(17) Uiso d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    N1 0.0793(17) 0.0725(17) 0.0737(17) -0.0026(12) 0.0440(14) -0.0121(12)
    O1 0.0685(13) 0.0744(13) 0.0670(13) -0.0023(10) 0.0411(10) -0.0038(10)
    C2 0.0534(14) 0.0615(16) 0.0551(15) 0.0020(11) 0.0289(11) 0.0019(12)
    C3 0.0649(16) 0.0626(16) 0.0607(17) -0.0020(12) 0.0351(13) 0.0094(12)
    C4 0.0681(19) 0.074(2) 0.093(3) -0.0085(16) 0.0371(17) 0.0076(18)
    C5 0.085(2) 0.081(2) 0.115(3) -0.022(2) 0.036(2) 0.007(2)
    C6 0.119(3) 0.062(2) 0.097(3) -0.013(2) 0.038(2) 0.0002(19)
    C7 0.100(3) 0.067(2) 0.102(3) 0.0114(19) 0.044(2) 0.0039(18)
    C8 0.0680(19) 0.0662(19) 0.088(2) 0.0002(15) 0.0364(16) 0.0052(16)
    C9 0.0507(14) 0.0587(15) 0.0550(16) -0.0009(11) 0.0267(11) 0.0006(11)
    C10 0.0679(17) 0.0631(17) 0.0684(19) -0.0038(13) 0.0349(14) -0.0058(14)
    C11 0.0521(14) 0.0517(14) 0.0565(16) 0.0007(10) 0.0291(12) 0.0026(11)
    C12 0.0555(15) 0.0555(14) 0.0653(18) -0.0009(11) 0.0307(13) 0.0018(13)
    C13 0.0517(15) 0.0607(16) 0.0726(19) 0.0001(12) 0.0322(13) 0.0093(14)
    C14 0.0620(16) 0.0608(16) 0.069(2) 0.0128(12) 0.0403(14) 0.0125(13)
    Cl1 0.0872(7) 0.0946(7) 0.0854(7) 0.0188(4) 0.0606(5) 0.0153(4)
    C15 0.0730(19) 0.0686(18) 0.0605(18) 0.0039(14) 0.0348(14) -0.0036(14)
    C16 0.0591(16) 0.0638(17) 0.0609(17) -0.0087(13) 0.0300(13) -0.0042(13)
_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
    N1 C10 . 1.306(4) ?
    N1 O1 . 1.408(3) ?
    O1 C2 . 1.353(3) ?
    C2 C9 . 1.359(4) ?
    C2 C3 . 1.464(4) ?
    C3 C8 . 1.385(4) ?
    C3 C4 . 1.386(5) ?
    C4 C5 . 1.381(6) ?
    C4 H4 . 0.99(4) ?
    C5 C6 . 1.355(6) ?
    C5 H5 . 0.95(5) ?
    C6 C7 . 1.377(6) ?
    C6 H6 . 0.91(5) ?
    C7 C8 . 1.381(5) ?
    C7 H7 . 0.92(5) ?
    C8 H8 . 1.00(4) ?
    C9 C10 . 1.415(4) ?
    C9 C11 . 1.478(4) ?
    C10 H10 . 0.97(3) ?
    C11 C16 . 1.380(4) ?
    C11 C12 . 1.389(4) ?
    C12 C13 . 1.390(4) ?
    C12 H12 . 1.00(4) ?
    C13 C14 . 1.374(5) ?
    C13 H13 . 0.96(4) ?
    C14 C15 . 1.374(5) ?
    C14 Cl1 . 1.734(3) ?
    C15 C16 . 1.389(4) ?
    C15 H15 . 0.97(4) ?
    C16 H16 . 0.97(4) ?
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
    C10 N1 O1 . . 105.0(2) ?
    C2 O1 N1 . . 108.9(2) ?
    O1 C2 C9 . . 109.5(2) ?
    O1 C2 C3 . . 115.8(2) ?
    C9 C2 C3 . . 134.8(3) ?
    C8 C3 C4 . . 118.6(3) ?
    C8 C3 C2 . . 120.9(3) ?
    C4 C3 C2 . . 120.5(3) ?
    C5 C4 C3 . . 120.2(4) ?
    C5 C4 H4 . . 120(2) ?
    C3 C4 H4 . . 119(2) ?
    C6 C5 C4 . . 120.6(4) ?
    C6 C5 H5 . . 123(3) ?
    C4 C5 H5 . . 116(3) ?
    C5 C6 C7 . . 120.2(4) ?
    C5 C6 H6 . . 123(3) ?
    C7 C6 H6 . . 117(3) ?
    C6 C7 C8 . . 119.8(4) ?
    C6 C7 H7 . . 123(3) ?
    C8 C7 H7 . . 117(3) ?
    C7 C8 C3 . . 120.5(3) ?
    C7 C8 H8 . . 119(2) ?
    C3 C8 H8 . . 120(2) ?
    C2 C9 C10 . . 104.0(2) ?
    C2 C9 C11 . . 129.8(3) ?
    C10 C9 C11 . . 125.9(2) ?
    N1 C10 C9 . . 112.5(3) ?
    N1 C10 H10 . . 120(2) ?
    C9 C10 H10 . . 128(2) ?
    C16 C11 C12 . . 119.2(3) ?
    C16 C11 C9 . . 120.6(2) ?
    C12 C11 C9 . . 120.1(3) ?
    C11 C12 C13 . . 120.4(3) ?
    C11 C12 H12 . . 119(2) ?
    C13 C12 H12 . . 120(2) ?
    C14 C13 C12 . . 119.1(3) ?
    C14 C13 H13 . . 120(2) ?
    C12 C13 H13 . . 121(2) ?
    C13 C14 C15 . . 121.6(3) ?
    C13 C14 Cl1 . . 119.1(2) ?
    C15 C14 Cl1 . . 119.3(3) ?
    C14 C15 C16 . . 118.9(3) ?
    C14 C15 H15 . . 122(2) ?
    C16 C15 H15 . . 119(2) ?
    C11 C16 C15 . . 120.9(3) ?
    C11 C16 H16 . . 120(2) ?
    C15 C16 H16 . . 119(2) ?
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
    C10 N1 O1 C2 . . . . -0.6(3) ?
    N1 O1 C2 C9 . . . . 0.7(3) ?
    N1 O1 C2 C3 . . . . -179.6(2) ?
    O1 C2 C3 C8 . . . . -135.8(3) ?
    C9 C2 C3 C8 . . . . 43.7(5) ?
    O1 C2 C3 C4 . . . . 44.1(4) ?
    C9 C2 C3 C4 . . . . -136.4(4) ?
    C8 C3 C4 C5 . . . . 0.7(5) ?
    C2 C3 C4 C5 . . . . -179.2(4) ?
    C3 C4 C5 C6 . . . . 0.4(7) ?
    C4 C5 C6 C7 . . . . -1.2(7) ?
    C5 C6 C7 C8 . . . . 1.0(7) ?
    C6 C7 C8 C3 . . . . 0.2(6) ?
    C4 C3 C8 C7 . . . . -1.0(5) ?
    C2 C3 C8 C7 . . . . 179.0(3) ?
    O1 C2 C9 C10 . . . . -0.5(3) ?
    C3 C2 C9 C10 . . . . 179.9(3) ?
    O1 C2 C9 C11 . . . . -175.6(3) ?
    C3 C2 C9 C11 . . . . 4.8(6) ?
    O1 N1 C10 C9 . . . . 0.3(4) ?
    C2 C9 C10 N1 . . . . 0.1(4) ?
    C11 C9 C10 N1 . . . . 175.5(3) ?
    C2 C9 C11 C16 . . . . 36.6(5) ?
    C10 C9 C11 C16 . . . . -137.5(3) ?
    C2 C9 C11 C12 . . . . -147.5(3) ?
    C10 C9 C11 C12 . . . . 38.4(4) ?
    C16 C11 C12 C13 . . . . 0.5(4) ?
    C9 C11 C12 C13 . . . . -175.4(3) ?
    C11 C12 C13 C14 . . . . -0.4(4) ?
    C12 C13 C14 C15 . . . . -0.2(4) ?
    C12 C13 C14 Cl1 . . . . 178.9(2) ?
    C13 C14 C15 C16 . . . . 0.7(5) ?
    Cl1 C14 C15 C16 . . . . -178.4(2) ?
    C12 C11 C16 C15 . . . . 0.0(4) ?
    C9 C11 C16 C15 . . . . 175.9(3) ?
    C14 C15 C16 C11 . . . . -0.6(5) ?
data_global
_journal_date_recd_electronic     2009-08-05
_journal_date_accepted     2009-08-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     10
_journal_page_first     o2324
_journal_page_last     o2324
_journal_paper_category     QO
_journal_coeditor_code     SU2135
_publ_contact_author_name     'Than Zaw Oo'
_publ_contact_author_address
;   Department of Physics
     Yangon University,
     Myanmar.
;
_publ_contact_author_email     'Thanzawoo06@gmail.com'
_publ_contact_author_fax     '95 1502078'
_publ_contact_author_phone     '95 1502078'
_publ_section_title
;
4-(4-Chlorophenyl)-5-phenylisoxazole
;
loop_
    _publ_author_name
    _publ_author_address
    'Krishnaiah, M.'
;
Department of Physics
SV University
Tirupati 517502
India
;
    'Ravi Kumar, R.'
;
Department of Physics
SV University
Tirupati 517502
India
;
    'Thanzaw Oo'
;
Department of Physics
Yangon University
Myanmar
;
    'Pho Kaung'
;
Department of Physics
Yangon University
Myanmar
;
