Crystal structures of two 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
Yennawar, Hemant P.; Buchwalter, Michaela J.; Colburn, Baylee K.; Silverberg, Lee J.; Acta Crystallographica Section E 74 (2018) 363–366; doi:10.1107/S2056989018002049

data_2242388
_publ_section_title
;
 Crystal structures of two
 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones
;
_journal_coeditor_code           HB7726
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              363
_journal_page_last               366
_journal_paper_doi               10.1107/S2056989018002049
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C22 H13 F6 N O S'
_chemical_formula_moiety         'C22 H13 F6 N O S'
_chemical_formula_sum            'C22 H13 F6 N O S'
_chemical_formula_weight         453.39
_chemical_name_systematic
;
2,3-Bis[3-(trifluoromethyl)phenyl]-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
;
_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 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.344(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.602(6)
_cell_length_b                   15.546(6)
_cell_length_c                   7.915(3)
_cell_measurement_reflns_used    1716
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.225
_cell_measurement_theta_min      2.486
_cell_volume                     2015.7(13)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  parallel-graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17435
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.737509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.491
_refine_ls_extinction_coef       0.118(13)
_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   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.1108
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.3292
_reflns_number_gt                1964
_reflns_number_total             4882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7726sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2015.8(13)
_cod_database_code               2242388
_cod_database_fobs_code          2242388