Influence of 3-{5-[4-(diethylamino)benzylidene]rhodanine}propionic acid on the conformation of 5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3<i>H</i>-imidazol-4(5<i>H</i>)-one
Żesławska, Ewa; Nitek, Wojciech; Tejchman, Waldemar; Handzlik, Jadwiga; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618013980

data_2021277
_publ_section_title
;
 Influence of 3-{5-[4-(diethylamino)benzylidene]rhodanine}propionic acid
 on the conformation of
 5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3<i>H</i>-imidazol-4(5<i>H</i>)-one
;
_journal_coeditor_code           SK3709
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618013980
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H18 Cl N4 O +, C17 H19 N2 O3 S2 -'
_chemical_formula_moiety         'C15 H18 Cl N4 O +, C17 H19 N2 O3 S2 -'
_chemical_formula_sum            'C32 H37 Cl N6 O4 S2'
_chemical_formula_weight         669.24
_chemical_name_systematic
;4-[4-(4-Chlorobenzylidene)-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl]-1-methylpiperazin-1-ium
3-{5-[4-(diethylamino)benzylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propionate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.450(5)
_cell_angle_beta                 81.731(5)
_cell_angle_gamma                68.704(5)
_cell_formula_units_Z            2
_cell_length_a                   10.937(5)
_cell_length_b                   11.384(5)
_cell_length_c                   14.488(5)
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6654
_cell_measurement_theta_min      2.8881
_cell_volume                     1636.3(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24554
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_min         2.888
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.7318
_exptl_crystal_size_mid          0.4413
_exptl_crystal_size_min          0.3099
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+1.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                5403
_reflns_number_total             7624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3709sup1.cif
_cod_data_source_block           7
_cod_database_code               2021277
_cod_database_fobs_code          2021277
_shelx_hkl_checksum              43964
_shelx_res_checksum              4412
_shelxl_version_number           .2013