2-Chloro-<i>N</i>-[(4-chlorophenyl)(phenyl)methyl]-<i>N</i>-[2-(4-nitro-1<i>H</i>-imidazol-1-yl)ethyl]ethanamine
Zhang, Wen-Tai; Zhou, Cheng-He; Ji, Qing-Gang; Acta Crystallographica Section E 67 (2011) o491–; doi:10.1107/S160053681100256X

data_2229167
_publ_section_title
;
 2-Chloro-<i>N</i>-[(4-chlorophenyl)(phenyl)methyl]-<i>N</i>-[2-(4-nitro-1<i>H</i>-imidazol-1-yl)ethyl]ethanamine
;
_journal_coeditor_code           NG5107
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o491
_journal_paper_doi               10.1107/S160053681100256X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H20 Cl2 N4 O2'
_chemical_formula_moiety         'C20 H20 Cl2 N4 O2'
_chemical_formula_sum            'C20 H20 Cl2 N4 O2'
_chemical_formula_weight         419.30
_chemical_name_systematic
;
2-Chloro-<i>N</i>-[(4-chlorophenyl)(phenyl)methyl]-<i>N</i>-[2-(4-nitro-
1<i>H</i>-imidazol-1-yl)ethyl]ethanamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.802(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8206(16)
_cell_length_b                   25.005(5)
_cell_length_c                   9.0450(17)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.286
_cell_measurement_theta_min      2.433
_cell_volume                     1959.6(6)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                2464
_reflns_number_total             3449
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229167
_cod_database_fobs_code          2229167