Crystal structure of <i>N</i>-(2-amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate
Elgemeie, Galal H.; Mohamed, Reham A.; Hussein, Hoda A.; Jones, Peter G.; Acta Crystallographica Section E 71 (2015) 1322–1324; doi:10.1107/S2056989015018903

data_2241206
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(2-amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide
 dimethylformamide monosolvate
;
_journal_coeditor_code           LH5790
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1322
_journal_page_last               1324
_journal_paper_doi               10.1107/S2056989015018903
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H10 Br N5 O3 S2, C3 H7 N O'
_chemical_formula_moiety         'C12 H10 Br N5 O3 S2, C3 H7 N O'
_chemical_formula_sum            'C15 H17 Br N6 O4 S2'
_chemical_formula_weight         489.38
_chemical_name_systematic
'<i>N</i>-(2-Amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.482(4)
_cell_angle_beta                 107.802(4)
_cell_angle_gamma                99.322(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1107(4)
_cell_length_b                   9.9911(4)
_cell_length_c                   11.6498(6)
_cell_measurement_reflns_used    16424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3660
_cell_measurement_theta_min      2.5460
_cell_volume                     981.33(8)
_computing_cell_refinement
;
CrysAlisPro  (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro  (Agilent, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52130
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0248P)^2^+0.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                5306
_reflns_number_total             5844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5790sup1.cif
_cod_data_source_block           I
_cod_database_code               2241206
_cod_database_fobs_code          2241206