Crystal structure of <i>N</i>-[(2<i>S</i>,5<i>R</i>)-4-oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide 0.375-hydrate
Yennawar, Hemant P.; Singh, Harnoor; Silverberg, Lee J.; Acta Crystallographica Section E 71 (2015) 62–64; doi:10.1107/S2056989014026425

data_2240301
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[(2<i>S</i>,5<i>R</i>)-4-oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide
 0.375-hydrate
;
_journal_coeditor_code           HB7315
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              62
_journal_page_last               64
_journal_paper_doi               10.1107/S2056989014026425
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C18 H18 N2 O2 S1, 0.75OH2 O'
_chemical_formula_moiety         'C36 H36 N4 O4 S2, 0.75(H2 O)'
_chemical_formula_sum            'C36 H36 N4 O4.75 S2'
_chemical_formula_weight         664.81
_chemical_melting_point          451(2)
_chemical_name_systematic
;
<i>N</i>-[(2<i>S</i>,5<i>R</i>)-4-Oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide
0.375-hydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3438(12)
_cell_length_b                   13.3438(12)
_cell_length_c                   40.237(7)
_cell_measurement_reflns_used    6252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.22
_cell_volume                     7164.5(15)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>XSHELL</i> (Bruker, 2001)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            56028
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       cube
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.483
_refine_ls_abs_structure_details
;
Flack (1983), 3769 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                6254
_reflns_number_total             8891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7315sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7164.6(16)
_cod_database_code               2240301
_cod_database_fobs_code          2240301