Crystal structures of 2-(4-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one and 2-(2-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
Yennawar, Hemant; Cali, Aaron S.; Xie, Yiwen; Silverberg, Lee J.; Acta Crystallographica Section E 71 (2015) 414–417; doi:10.1107/S2056989015004545

data_2240530
_publ_section_title
;
 Crystal structures of
 2-(4-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
 and
 2-(2-nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              414
_journal_page_last               417
_journal_paper_doi               10.1107/S2056989015004545
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H14 N2 O3 S'
_chemical_formula_moiety         'C20 H14 N2 O3 S'
_chemical_formula_sum            'C20 H14 N2 O3 S'
_chemical_formula_weight         362.39
_chemical_melting_point_gt       453
_chemical_melting_point_lt       456
_chemical_name_systematic
;
2-(4-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-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                73.673(3)
_cell_angle_beta                 71.158(3)
_cell_angle_gamma                86.167(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1787(12)
_cell_length_b                   9.6190(14)
_cell_length_c                   12.0881(18)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.258
_cell_measurement_theta_min      2.459
_cell_volume                     863.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6717
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS;Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0641P)^2^+0.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                3740
_reflns_number_total             4134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2326sup1.cif
_cod_data_source_block           I
_cod_database_code               2240530
_cod_database_fobs_code          2240530