Crystal structure of (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
Yennawar, Hemant P.; Noble, Duncan J.; Silverberg, Lee J.; Acta Crystallographica Section E 73 (2017) 1417–1420; doi:10.1107/S2056989017012488

data_2242303
_publ_section_title
;
 Crystal structure of
 (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
;
_journal_coeditor_code           ZS2387
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.1107/S2056989017012488
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H18 N2 O3 S'
_chemical_formula_moiety         'C18 H18 N2 O3 S'
_chemical_formula_sum            'C18 H18 N2 O3 S'
_chemical_formula_weight         342.40
_chemical_melting_point_gt       449
_chemical_melting_point_lt       452
_chemical_name_common
;
(1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-(acetylamino)-4-oxo-2,3-diphenyl-1,3-\
thiazinan-1-ium-1-olate
;
_chemical_name_systematic
(1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-Acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.104(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.872(6)
_cell_length_b                   10.139(5)
_cell_length_c                   13.460(6)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.178
_cell_measurement_theta_min      2.493
_cell_volume                     1710.9(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15296
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details
;
Flack (1983), 4160 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                6949
_reflns_number_total             8079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2387sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1710.8(14)
_cod_database_code               2242303
_cod_database_fobs_code          2242303