3'-(4-Chlorophenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
Bakhouch, Mohamed; El Yazidi, Mohamed; Al Houari, Ghali; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 2 (2017) x170677–; doi:10.1107/S2414314617006770

data_1546673
_publ_section_title
;
 3'-(4-Chlorophenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
;
_journal_coeditor_code           SJ4110
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170677
_journal_paper_doi               10.1107/S2414314617006770
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C22 H14 Cl N O2 S'
_chemical_formula_moiety         'C22 H14 Cl N O2 S'
_chemical_formula_sum            'C22 H14 Cl N O2 S'
_chemical_formula_weight         391.85
_chemical_melting_point          475
_chemical_name_systematic
3'-(4-Chlorophenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2518(2)
_cell_length_b                   10.3432(2)
_cell_length_c                   38.5674(7)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.870
_cell_measurement_theta_min      3.001
_cell_volume                     3690.64(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            70305
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.870
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+2.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                3106
_reflns_number_total             4400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4110sup1.cif
_cod_data_source_block           I
_cod_database_code               1546673
_cod_database_fobs_code          1546673
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              99221
_shelx_res_checksum              56907