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_2020687
_publ_section_title
;
 Pyridine and 3-methylpyridine solvates of the triple sulfa drug
 constitutent sulfamethazine
;
_journal_coeditor_code           WQ3116
_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, C5 H5 N1'
_chemical_formula_moiety         'C12 H14 N4 O2 S, C5 H5 N1'
_chemical_formula_sum            'C17 H19 N5 O2 S'
_chemical_formula_weight         357.43
_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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.5388(9)
_cell_length_b                   8.0984(2)
_cell_length_c                   15.0810(4)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.222
_cell_measurement_theta_min      2.668
_cell_volume                     3729.76(17)
_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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0354
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.418
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details
;
Refined as an inversion twin (Flack, 1983)
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4494
_reflns_number_total             6825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3116sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2020687--2020688.cif.'
_cod_database_code               2020687
_cod_database_fobs_code          2020687
_shelx_hkl_checksum              11059
_shelx_res_checksum              57353