Color polymorphs of aldose reductase inhibitor epalrestat: configurational, conformational and synthon differences.
Swapna, Battini; Suresh, Kuthuru; Nangia, Ashwini; Chemical communications (Cambridge, England) 52 (2016) 4037–4040; doi:10.1039/c6cc00697c

data_7118732
_publ_section_title
;
 Color polymorphs of aldose reductase inhibitor epalrestat:
 configurational, conformational and synthon differences.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4037
_journal_page_last               4040
_journal_paper_doi               10.1039/c6cc00697c
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C15 H13 N O3 S2'
_chemical_formula_sum            'C15 H13 N O3 S2'
_chemical_formula_weight         319.38
_chemical_melting_point          494.57
_chemical_name_common            Epalrestat
_chemical_name_systematic
; 
 5-[(1Z, 2E)-2-methyl-3-phenylpropenylidene]-4-oxo2-thioxo-3-thiazolidineacetic acid 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_audit_update_record
;
2016-01-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0526
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10378
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.727
_exptl_absorpt_coefficient_mu    3.338
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2-propanol '
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0907P)^2^+3.7589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2441
_reflns_number_total             2625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00697c2.cif
_cod_data_source_block           EPR-Form-II
_cod_depositor_comments
'Adding full bibliography for 7118731--7118734.cif.'
_cod_original_cell_volume        2967.44(15)
_cod_database_code               7118732
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43101
_shelx_hkl_checksum              87485