Crystal structure of <i>rac</i>-2,3-diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one 1-oxide
Yennawar, Hemant P.; Yang, Ziwei; Silverberg, Lee J.; Acta Crystallographica Section E 72 (2016) 1541–1543; doi:10.1107/S2056989016015395

data_2241875
_publ_section_title
;
 Crystal structure of
 <i>rac</i>-2,3-diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
 1-oxide
;
_journal_coeditor_code           GK2665
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1541
_journal_page_last               1543
_journal_paper_doi               10.1107/S2056989016015395
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C16 H15 N O2 S'
_chemical_formula_moiety         'C16 H15 N O2 S'
_chemical_formula_sum            'C16 H15 N O2 S'
_chemical_formula_weight         285.35
_chemical_name_systematic
;
<i>rac</i>-2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
1-oxide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.547(4)
_cell_length_b                   17.317(6)
_cell_length_c                   7.592(3)
_cell_measurement_reflns_used    3661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.430
_cell_measurement_theta_min      2.261
_cell_volume                     1386.6(9)
_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 et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_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  0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11124
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details
;
Flack (1983), <b>??? Friedel pairs</b>
;
_refine_ls_abs_structure_Flack   0.12(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0582P)^2^+0.8049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3182
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2665sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1386.5(8)
_cod_database_code               2241875
_cod_database_fobs_code          2241875