Sulfamethizole–2-amino-4,6-dimethoxypyrimidine (1/1)
Öztürk, Filiz; Bulut, İclal; Yavuz, Yunus Emre; Bulut, Ahmet; IUCrData 1 (2016) x161030–; doi:10.1107/S2414314616010300

data_1543574
_publ_section_title
;
 Sulfamethizole--2-amino-4,6-dimethoxypyrimidine (1/1)
;
_journal_coeditor_code           HB4056
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x161030
_journal_paper_doi               10.1107/S2414314616010300
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C9 H10 N4 O2 S2, C6 H9 N3 O2'
_chemical_formula_sum            'C15 H19 N7 O4 S2'
_chemical_formula_weight         425.49
_chemical_name_common
;
Sulfamethizole--2-amino-4,6-dimethoxypyrimidine (1/1)
;
_chemical_name_systematic
;
4-Amino-<i>N</i>-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;
2-amino-4,6-dimethoxypyrimidine
;
_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           SHELXL-2014/7
_cell_angle_alpha                101.576(5)
_cell_angle_beta                 101.640(5)
_cell_angle_gamma                100.566(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9645(5)
_cell_length_b                   10.3576(6)
_cell_length_c                   12.7222(7)
_cell_measurement_reflns_used    19970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.7
_cell_volume                     979.21(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows(Farrugia,2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19762
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.597
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0598P)^2^+0.2223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3910
_reflns_number_total             4515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4056sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        979.21(10)
_cod_database_code               1543574
_cod_database_fobs_code          1543574
_shelx_hkl_checksum              54882
_shelx_res_checksum              16218