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_2241756
_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          '2C21 H14 F3 N O S, C7 H8'
_chemical_formula_moiety         '2(C21 H14 F3 N O S), C7 H8'
_chemical_formula_sum            'C49 H36 F6 N2 O2 S2'
_chemical_formula_weight         862.92
_chemical_melting_point_gt       404
_chemical_melting_point_lt       406
_chemical_name_systematic
'2-Phenyl-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one toluene hemisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 101.024(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.953(2)
_cell_length_b                   14.516(3)
_cell_length_c                   24.546(5)
_cell_measurement_reflns_used    6665
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.189
_cell_measurement_theta_min      2.197
_cell_volume                     4180.4(14)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39335
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.591983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+8.2026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                8329
_reflns_number_total             10359
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            zs2362sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        4180.5(14)
_cod_database_code               2241756