2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
Yennawar, Hemant P.; Silverberg, Lee J.; Minehan, Michael J.; Tierney, John; Acta Crystallographica Section E 69 (2013) o1679–; doi:10.1107/S1600536813028389

data_2238722
_publ_section_title
;
 2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_journal_coeditor_code           FY2105
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1679
_journal_paper_doi               10.1107/S1600536813028389
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C20 H14 N2 O3 S'
_chemical_formula_sum            'C20 H14 N2 O3 S'
_chemical_formula_weight         362.39
_chemical_melting_point          436
_chemical_name_systematic
;
2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.878(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8741(13)
_cell_length_b                   13.0544(18)
_cell_length_c                   13.365(2)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.217
_cell_measurement_theta_min      2.19
_cell_volume                     1691.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XSHELL (Bruker, 2001)'
_computing_publication_material  'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART-APEX CCD'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0455P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2572
_reflns_number_total             2904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fy2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        1691.7(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               2238722