Synthesis and crystal structure of racemic (<i>R</i>*,<i>R</i>*)-2,2'-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
Yennawar, Hemant P.; Medica, Joseph J.; Silverberg, Lee J.; Acta Crystallographica Section E 77 (2021) 1263–1266; doi:10.1107/S2056989021011592

data_2243968
_publ_section_title
;
 Synthesis and crystal structure of racemic
 (<i>R</i>*,<i>R</i>*)-2,2'-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
;
_journal_coeditor_code           HB7986
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1263
_journal_page_last               1266
_journal_paper_doi               10.1107/S2056989021011592
_journal_volume                  77
_journal_year                    2021
_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_common
(<i>R</i>*,<i>R</i>*)-2,2'-(1,4-Phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
_chemical_name_systematic
(<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-(1,4-Phenylene)bis(3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6963(3)
_cell_length_b                   17.6307(4)
_cell_length_c                   25.7044(6)
_cell_measurement_reflns_used    13210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.6910
_cell_measurement_theta_min      3.0350
_cell_volume                     4394.2(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku OD, 2021)
;
_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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_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 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
ROD, Synergy Custom system, HyPix-Arc 150
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.194
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.00067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0430P)^2^+2.8735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3910
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7986sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4394.22(19)
_cod_database_code               2243968
_shelx_estimated_absorpt_t_min   0.495
_shelx_estimated_absorpt_t_max   0.697
_shelx_hkl_checksum              97251
_shelx_res_checksum              84930
_cod_database_fobs_code 2243968