Ethyl 1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-2-(4-chlorophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazole-5-carboxylate dihydrate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Wei, Ang Chee; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2405–; doi:10.1107/S1600536811033654

data_2231516
_publ_section_title
;
 Ethyl
 1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-2-(4-chlorophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazole-5-carboxylate
 dihydrate
;
_journal_coeditor_code           HB6369
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2405
_journal_paper_doi               10.1107/S1600536811033654
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H21 Cl N4 O2 , 2H2 O'
_chemical_formula_moiety         'C22 H21 Cl N4 O2, 2(H2 O)'
_chemical_formula_sum            'C22 H25 Cl N4 O4'
_chemical_formula_weight         444.91
_chemical_name_systematic
;
Ethyl 1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-2-(4-chlorophenyl)-1<i>H</i>-
benzo[<i>d</i>]imidazole-5-carboxylate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.06110(10)
_cell_length_b                   13.8393(2)
_cell_length_c                   18.0470(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.26
_cell_volume                     2261.12(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31604
_diffrn_reflns_theta_full        32.66
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.5840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                6221
_reflns_number_total             8235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231516
_cod_database_fobs_code          2231516