Crystal structures of the sulfones of 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-1,3-benzo-thia-zin-4-one and 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one.
Yennawar, Hemant P.; Mal, Tapas K.; Pacheco, Carlos N.; Lagalante, Anthony F.; Olsen, Mark A.; Russell, Michael W.; Muench, Grace C.; Moyer, Quentin J.; Silverberg, Lee J.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 221–225; doi:10.1107/S2056989023001524

data_2312054
_publ_section_title
;
 Crystal structures of the sulfones of
 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-1,3-benzo-thia-zin-4-one and
 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one.
;
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              221
_journal_page_last               225
_journal_paper_doi               10.1107/S2056989023001524
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H15 N O3 S'
_chemical_formula_moiety         'C20 H15 N O3 S'
_chemical_formula_sum            'C20 H15 N O3 S'
_chemical_formula_weight         349.39
_chemical_name_systematic
;
2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazine-1,1,4-trione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 97.394(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8530(6)
_cell_length_b                   25.7472(15)
_cell_length_c                   19.0240(12)
_cell_measurement_reflns_used    6963
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.6360
_cell_measurement_theta_min      2.8820
_cell_volume                     3328.8(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.3-ac4 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21581
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.667
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.061
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1722P)^2^+1.2363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2997
_reflns_number_gt                4087
_reflns_number_total             6557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8054sup1.cif
_cod_data_source_block           1
_cod_database_code               2312054
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.928
_cod_database_fobs_code 2312054