A new solvate of epalerstat, a drug for diabetic neuropathy
Putra, Okky Dwichandra; Umeda, Daiki; Fukuzawa, Kaori; Gunji, Mihoko; Yonemochi, Etsuo; Acta Crystallographica Section E 73 (2017) 1264–1267; doi:10.1107/S2056989017010751

data_2242267
_publ_section_title
;
 A new solvate of epalerstat, a drug for diabetic neuropathy
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1264
_journal_page_last               1267
_journal_paper_doi               10.1107/S2056989017010751
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H13 N O3 S2, C3 H6 O'
_chemical_formula_moiety         'C15 H13 N O3 S2, C3 H6 O'
_chemical_formula_sum            'C18 H19 N O4 S2'
_chemical_formula_weight         377.46
_chemical_name_common            'Epalerstat acetone monosolvate'
_chemical_name_systematic
'(5<i>Z</i>)-5-[(2<i>E</i>)-2-Methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-acetic acid acetone monosolvate'
_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-2016/6
_cell_angle_alpha                97.852(7)
_cell_angle_beta                 99.837(7)
_cell_angle_gamma                113.206(8)
_cell_formula_units_Z            2
_cell_length_a                   7.96230(10)
_cell_length_b                   8.1806(2)
_cell_length_c                   15.6919(3)
_cell_measurement_reflns_used    10593
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.152
_cell_measurement_theta_min      5.875
_cell_volume                     901.83(8)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.152
_diffrn_reflns_theta_min         5.875
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2790
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5385sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        901.83(6)
_cod_database_code               2242267
_cod_database_fobs_code          2242267
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.762
_shelx_hkl_checksum              75203
_shelx_res_checksum              78427