4-(4-Chlorophenyl)-5-phenylisoxazole
Krishnaiah, M.; Ravi Kumar, R.; Oo, Thanzaw; Kaung, Pho; Acta Crystallographica Section E 65 (2009) o2324–; doi:10.1107/S1600536809034254

data_2223566
_publ_section_title
;
 4-(4-Chlorophenyl)-5-phenylisoxazole
;
_journal_coeditor_code           SU2135
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2324
_journal_paper_doi               10.1107/S1600536809034254
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H10 Cl N O'
_chemical_formula_moiety         'C15 H10 Cl N O'
_chemical_formula_sum            'C15 H10 Cl N O'
_chemical_formula_weight         255.69
_chemical_name_common            ' isoxazole'
_chemical_name_systematic
;
4-(4-Chlorophenyl)-5-phenylisoxazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.171(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.554(2)
_cell_length_b                   25.966(2)
_cell_length_c                   7.4721(19)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.35
_cell_volume                     1221.3(5)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'SMART (Bruker 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004) and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2820
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      1.39
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.397
_refine_ls_extinction_coef       0.024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.4763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                1851
_reflns_number_total             2132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        1221.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H10 Cl N O '
_cod_database_code               2223566
_cod_database_fobs_code          2223566