Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate monohydrate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3060–; doi:10.1107/S160053681104342X

data_2232480
_publ_section_title
;
 Ethyl
 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate
 monohydrate
;
_journal_coeditor_code           TK5002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3060
_journal_paper_doi               10.1107/S160053681104342X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H21 Br N4 O2 , H2 O'
_chemical_formula_moiety         'C22 H21 Br N4 O2, H2 O'
_chemical_formula_sum            'C22 H23 Br N4 O3'
_chemical_formula_weight         471.35
_chemical_name_systematic
;
Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-
1<i>H</i>-benzimidazole-5-carboxylate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.18540(10)
_cell_length_b                   16.7389(2)
_cell_length_c                   13.7379(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.51
_cell_volume                     2090.22(5)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28847
_diffrn_reflns_theta_full        32.40
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.4939
_exptl_absorpt_correction_T_min  0.4522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0386P)^2^+0.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                5514
_reflns_number_total             7482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232480
_cod_database_fobs_code          2232480