Crystal structures of three substituted 3-aryl-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
Yennawar, Hemant P.; Coyle, David J.; Noble, Duncan J.; Yang, Ziwei; Silverberg, Lee J.; Acta Crystallographica Section E 72 (2016) 1108–1112; doi:10.1107/S2056989016011002

data_2241758
_publ_section_title
;
 Crystal structures of three substituted
 3-aryl-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1108
_journal_page_last               1112
_journal_paper_doi               10.1107/S2056989016011002
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C21 H17 N O2 S'
_chemical_formula_moiety         'C21 H17 N O2 S'
_chemical_formula_sum            'C21 H17 N O2 S'
_chemical_formula_weight         347.42
_chemical_melting_point_gt       365
_chemical_melting_point_lt       369
_chemical_name_systematic
;
3-(4-Methoxyphenyl)-2-phenyl-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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.385(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.820(4)
_cell_length_b                   11.016(3)
_cell_length_c                   17.890(4)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.273
_cell_measurement_theta_min      2.299
_cell_volume                     3474.4(15)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15005
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0702P)^2^+0.7957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3414
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zs2362sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241758