3',4'-Diphenyl-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 3 (2018) x181019–; doi:10.1107/S2414314618010192

data_1549714
_publ_section_title
;
 3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
;
_journal_coeditor_code           SJ4187
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x181019
_journal_paper_doi               10.1107/S2414314618010192
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C22 H15 N O2 S'
_chemical_formula_moiety         'C22 H15 N O2 S'
_chemical_formula_sum            'C22 H15 N O2 S'
_chemical_formula_weight         357.41
_chemical_melting_point          495
_chemical_name_systematic
3',4'-Diphenyl-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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2650(2)
_cell_length_b                   10.3523(2)
_cell_length_c                   36.0698(8)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      3.004
_cell_volume                     3459.60(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS2016 (Sheldrick, 2015<i>a</i>)
;
_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  0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            76407
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.203
_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    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+2.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2597
_reflns_number_total             3811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4187sup1.cif
_cod_data_source_block           I
_cod_database_code               1549714
_cod_database_fobs_code          1549714
_shelx_hkl_checksum              15192
_shelx_res_checksum              6083