Crystal structures, thermal stabilities, and dissolution behaviours of tinidazole and the tinidazole–vanillic acid cocrystal: insights from energy frameworks
Zheng, Kang; Xie, Changjian; Li, Xiaowei; Wu, Weiwei; Li, Ao; Qian, Shaosong; Pang, Qiuxiang; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620004180

data_2022003
_publ_section_title
;
 Crystal structures, thermal stabilities, and dissolution behaviours of
 tinidazole and the tinidazole--vanillic acid cocrystal: insights from
 energy frameworks
;
_journal_coeditor_code           DG3004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620004180
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C8 H13 N3 O4 S'
_chemical_formula_moiety         'C8 H13 N3 O4 S'
_chemical_formula_sum            'C8 H13 N3 O4 S'
_chemical_formula_weight         247.27
_chemical_melting_point          399
_chemical_name_common
;
Tinidazole
;
_chemical_name_systematic
;
1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.296(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8658(7)
_cell_length_b                   5.4786(3)
_cell_length_c                   16.7291(9)
_cell_measurement_reflns_used    5399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.652
_cell_measurement_theta_min      2.245
_cell_volume                     1078.72(10)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9021
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.652
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0346P)^2^+0.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2233
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3004sup1.cif
_cod_data_source_block           TNZ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022003
_cod_database_fobs_code          2022003
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              20723
_shelx_res_checksum              7747