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_2312053
_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          'C19 H14 N2 O3 S'
_chemical_formula_moiety         'C19 H14 N2 O3 S'
_chemical_formula_sum            'C19 H14 N2 O3 S'
_chemical_formula_weight         350.38
_chemical_name_systematic
2,3-Diphenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazine-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     direct
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.669(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8584(19)
_cell_length_b                   25.487(7)
_cell_length_c                   19.008(5)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.052
_cell_measurement_theta_min      2.295
_cell_volume                     3311.6(16)
_computing_cell_refinement
;
SAINT V6.36A (Bruker, 2001)
;
_computing_data_collection
;
SMART V5.634 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT V6.36A (Bruker, 2016)
;
_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
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29524
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.236628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                5509
_reflns_number_total             7909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8054sup1.cif
_cod_data_source_block           2
_cod_database_code               2312053
_cod_database_fobs_code 2312053