2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
Yennawar, Hemant P.; Bendinsky, Ryan V.; Coyle, David J.; Cali, Aaron S.; Silverberg, Lee J.; Acta Crystallographica Section E 70 (2014) o465–; doi:10.1107/S1600536814005881

data_2239245
_publ_section_title
;
 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_journal_coeditor_code           FY2112
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o465
_journal_paper_doi               10.1107/S1600536814005881
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H15 N O S'
_chemical_formula_moiety         'C20 H15 N O S'
_chemical_formula_sum            'C20 H15 N O S'
_chemical_formula_weight         317.39
_chemical_name_systematic
;
2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.736(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.799(4)
_cell_length_b                   9.606(3)
_cell_length_c                   22.492(6)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.022
_cell_measurement_theta_min      2.536
_cell_volume                     3160.3(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    '<i>XSHELL</i> in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14747
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0565P)^2^+1.8423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3300
_reflns_number_total             3956
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2112sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3160.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239245
_cod_database_fobs_code          2239245