Crystal structures of two solvated 2-aryl-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-ones
Yennawar, Hemant P.; Thompson, Eric N.; Li, Jennie; Silverberg, Lee J.; Acta Crystallographica Section E 75 (2019) 1689–1693; doi:10.1107/S2056989019013781

data_2243156
_publ_section_title
;
 Crystal structures of two solvated
 2-aryl-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-ones
;
_journal_coeditor_code           HB7856
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1689
_journal_page_last               1693
_journal_paper_doi               10.1107/S2056989019013781
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '4C19 H13 N3 O3 S, C3 H8 O, 0.25H2 O'
_chemical_formula_moiety         '4(C19 H13 N3 O3 S), C3 H8 O, 0.25(H2 O)'
_chemical_formula_sum            'C79 H60.5 N12 O13.25 S4'
_chemical_formula_weight         1518.13
_chemical_name_systematic
'2-(4-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one isopropanol 0.25-solvate 0.0625-hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.671(2)
_cell_angle_beta                 72.369(2)
_cell_angle_gamma                74.167(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5451(13)
_cell_length_b                   15.9804(17)
_cell_length_c                   19.434(2)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.186
_cell_measurement_theta_min      2.375
_cell_volume                     3570.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.325
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.229824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1577
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         16372
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                7969
_reflns_number_total             16372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7856sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        3570.8(6)
_cod_original_formula_sum        'C79 H60.50 N12 O13.25 S4'
_cod_database_code               2243156
_shelx_hkl_checksum              3580
_shelx_res_checksum              50068
_cod_database_fobs_code 2243156