Pyridine and 3-methylpyridine solvates of the triple sulfa drug constitutent sulfamethazine
Patel, Urmila H.; Purohit, Ketankumar P.; Acta Crystallographica Section C 73 (2017) 9–12; doi:10.1107/S2053229616015898

data_2020688
_publ_section_title
;
 Pyridine and 3-methylpyridine solvates of the triple sulfa drug
 constitutent sulfamethazine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              9
_journal_page_last               12
_journal_paper_doi               10.1107/S2053229616015898
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H14 N4 O2 S, C6 H7 N1'
_chemical_formula_moiety         'C12 H14 N4 O2 S, C6 H7 N1'
_chemical_formula_sum            'C18 H21 N5 O2 S'
_chemical_formula_weight         371.46
_chemical_name_common
;
Sulfamethazine pyridine monosolvate
;
_chemical_name_systematic
;
4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
pyridine monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6920(2)
_cell_length_b                   25.1673(6)
_cell_length_c                   7.9853(2)
_cell_measurement_reflns_used    6058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      2.252
_cell_volume                     1947.79(8)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10022
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.618
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0685P)^2^+0.1007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4082
_reflns_number_total             4438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3116sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020687--2020688.cif.'
_cod_database_code               2020688
_cod_database_fobs_code          2020688
_shelx_hkl_checksum              21445
_shelx_res_checksum              82420