Crystal structure of 2,3-diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
Yennawar, Hemant P.; Fox, Ryan; Moyer, Quentin J.; Yang, Ziwei; Silverberg, Lee J.; Acta Crystallographica Section E 73 (2017) 1189–1191; doi:10.1107/S2056989017010313

data_2242114
_publ_section_title
;
 Crystal structure of
 2,3-diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
;
_journal_coeditor_code           ZS2384
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1189
_journal_page_last               1191
_journal_paper_doi               10.1107/S2056989017010313
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H15 N O2 S'
_chemical_formula_moiety         'C20 H15 N O2 S'
_chemical_formula_sum            'C20 H15 N O2 S'
_chemical_formula_weight         333.39
_chemical_name_common
;
<i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
;
_chemical_name_systematic
;
<i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.997(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1505(16)
_cell_length_b                   11.2712(19)
_cell_length_c                   16.379(3)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.105
_cell_measurement_theta_min      2.921
_cell_volume                     1639.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SMART (Bruker, 2001)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12730
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.790413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.652
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.652
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0900
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                3701
_reflns_number_total             4036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2384sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1639.2(5)
_cod_database_code               2242114
_cod_database_fobs_code          2242114