Crystal structure of <i>N</i>-[6-amino-5-(benzo[<i>d</i>]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide di-methyl-formamide monosolvate.
Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1820–1822; doi:10.1107/S2056989017015778

data_2311512
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[6-amino-5-(benzo[<i>d</i>]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide
 di-methyl-formamide monosolvate.
;
_journal_coeditor_code           HG5500
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1820
_journal_page_last               1822
_journal_paper_doi               10.1107/S2056989017015778
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H17 N5 O3 S3, C3 H7 N O'
_chemical_formula_moiety         'C21 H17 N5 O3 S3, C3 H7 N O'
_chemical_formula_sum            'C24 H24 N6 O4 S3'
_chemical_formula_weight         556.67
_chemical_name_systematic
;<i>N</i>-[6-Amino-5-(benzo[<i>d</i>]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide
monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                88.809(4)
_cell_angle_beta                 79.159(4)
_cell_angle_gamma                67.245(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9916(5)
_cell_length_b                   11.7805(6)
_cell_length_c                   11.9776(6)
_cell_measurement_reflns_used    19857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5760
_cell_measurement_theta_min      2.3140
_cell_volume                     1274.80(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015\\bbr01)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68326
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         31.087
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                6682
_reflns_number_total             7630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5500sup1.cif
_cod_data_source_block           I
_cod_database_code               2311512
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              8920
_shelx_res_checksum              85770