Crystal structure of potassium [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate
Azzam, Rasha A.; Elgemeie, Galal H.; Osman, Rokia R.; Jones, Peter G.; Acta Crystallographica Section E 75 (2019) 367–371; doi:10.1107/S2056989019002275

data_2242853
_publ_section_title
;
 Crystal structure of potassium
 [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide
 dimethylformamide monosolvate hemihydrate
;
_journal_coeditor_code           SU5477
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              367
_journal_page_last               371
_journal_paper_doi               10.1107/S2056989019002275
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'K +, C18 H14 N5 O2 S3 -, C3 H7 N O, 0.5H2 O'
_chemical_formula_moiety
'(C18 H14 N5 O2 S3 1-), (K 1+), (C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C21 H22 K N6 O3.5 S3'
_chemical_formula_weight         549.72
_chemical_name_systematic
;Potassium
[4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90.160(2)
_cell_angle_beta                 102.361(2)
_cell_angle_gamma                117.933(3)
_cell_formula_units_Z            4
_cell_length_a                   11.8407(2)
_cell_length_b                   12.6001(4)
_cell_length_c                   18.8671(5)
_cell_measurement_reflns_used    60104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6140
_cell_measurement_theta_min      2.3830
_cell_volume                     2411.88(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            256622
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         13912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0331P)^2^+1.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                11954
_reflns_number_total             13912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5477sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H22 K N6 O3.50 S3'
_cod_database_code               2242853
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              56662
_shelx_res_checksum              69818
_cod_database_fobs_code 2242853