Crystal structure of <i>meso</i>-3,3'-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
Yennawar, Hemant P.; Moyer, Quentin J.; Silverberg, Lee J.; Acta Crystallographica Section E 74 (2018) 1497–1499; doi:10.1107/S2056989018013397

data_2242654
_publ_section_title
;
 Crystal structure of
 <i>meso</i>-3,3'-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
;
_journal_coeditor_code           HB7772
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1497
_journal_page_last               1499
_journal_paper_doi               10.1107/S2056989018013397
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C26 H24 N2 O2 S2'
_chemical_formula_moiety         'C26 H24 N2 O2 S2'
_chemical_formula_sum            'C26 H24 N2 O2 S2'
_chemical_formula_weight         460.59
_chemical_name_systematic
<i>meso</i>-3,3'-(1,4-Phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-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                 98.289(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.080(2)
_cell_length_b                   13.017(4)
_cell_length_c                   12.093(3)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.152
_cell_measurement_theta_min      2.309
_cell_volume                     1102.9(5)
_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
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0228
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7575
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.857198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 20014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0717P)^2^+0.4464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2055
_reflns_number_total             2757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7772sup1.cif
_cod_data_source_block           I
_cod_database_code               2242654
_cod_database_fobs_code          2242654