3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene-2,5'-isoxazol]-3-one
Boughaleb, Adil; Zouihri, Hafid; Gmouh, Said; Kerbal, Abdelali; El yazidi, Mohamed; Acta Crystallographica Section E 67 (2011) o1850–; doi:10.1107/S1600536811024408

data_2230796
_publ_section_title
;
 3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene-2,5'-isoxazol]-3-one
;
_journal_coeditor_code           LW2066
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1850
_journal_paper_doi               10.1107/S1600536811024408
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H17 N O3 S'
_chemical_formula_moiety         'C23 H17 N O3 S'
_chemical_formula_sum            'C23 H17 N O3 S'
_chemical_formula_weight         387.44
_chemical_name_systematic
;
3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene-
2,5'-isoxazol]-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.575(8)
_cell_angle_beta                 90.360(8)
_cell_angle_gamma                106.089(8)
_cell_formula_units_Z            2
_cell_length_a                   9.3644(13)
_cell_length_b                   9.8132(14)
_cell_length_c                   11.1502(15)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.6
_cell_volume                     954.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14395
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.2963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3389
_reflns_number_total             4336
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lw2066.cif
_cod_data_source_block           I
_cod_database_code               2230796
_cod_database_fobs_code          2230796