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_2021276
_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 H17 Cl N4 O'
_chemical_formula_moiety         'C15 H17 Cl N4 O'
_chemical_formula_sum            'C15 H17 Cl N4 O'
_chemical_formula_weight         304.77
_chemical_name_systematic
(<i>Z</i>)-4-(4-Chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-imidazol-5(4<i>H</i>)-one
_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                70.334(4)
_cell_angle_beta                 89.469(3)
_cell_angle_gamma                86.582(4)
_cell_formula_units_Z            4
_cell_length_a                   9.1010(6)
_cell_length_b                   13.1770(7)
_cell_length_c                   13.3280(7)
_cell_measurement_reflns_used    37828
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1502.34(15)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_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
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23208
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         2.671
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.0086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_gt    6.606
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4750
_reflns_number_total             6666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3709sup1.cif
_cod_data_source_block           6
_cod_database_code               2021276
_cod_database_fobs_code          2021276
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              84799
_shelx_res_checksum              84892
_shelxl_version_number           .2013