(<i>Z</i>)-4-Chloro-<i>N</i>-(1-{2-[3-(4-chlorobenzoyl)ureido]ethyl}imidazolidin-2-ylidene)benzamide
Adan, Dalina; Sapari, Suhaila; Halim, Siti Nadiah; Yamin, Bohari M.; Acta Crystallographica Section E 68 (2012) o2226–; doi:10.1107/S1600536812028218

data_2235438
_publ_section_title
;
 (<i>Z</i>)-4-Chloro-<i>N</i>-(1-{2-[3-(4-chlorobenzoyl)ureido]ethyl}imidazolidin-2-ylidene)benzamide
;
_journal_coeditor_code           GO2061
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2226
_journal_paper_doi               10.1107/S1600536812028218
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H19 Cl2 N5 O2 S'
_chemical_formula_moiety         'C20 H19 Cl2 N5 O2 S'
_chemical_formula_sum            'C20 H19 Cl2 N5 O2 S'
_chemical_formula_weight         464.36
_chemical_name_systematic
;
(<i>Z</i>)-4-Chloro-<i>N</i>-(1-{2-[3-(4-
chlorobenzoyl)ureido]ethyl}imidazolidin-2-ylidene)benzamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.488(7)
_cell_length_b                   6.645(2)
_cell_length_c                   13.108(4)
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.1
_cell_volume                     2116.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983) ???? Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2855
_reflns_number_total             4165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        2116.2(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235438
_cod_database_fobs_code          2235438