(2<i>E</i>)-3-{4-[(1<i>H</i>-1,3-Benzimidazol-2-yl)methoxy]-3-ethoxyphenyl}-1-(4-bromophenyl)prop-2-en-1-one monohydrate
Jasinski, Jerry P.; Miller, William M.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o834–o835; doi:10.1107/S1600536811008154

data_2229627
_publ_section_title
;
 (2<i>E</i>)-3-{4-[(1<i>H</i>-1,3-Benzimidazol-2-yl)methoxy]-3-ethoxyphenyl}-1-(4-bromophenyl)prop-2-en-1-one
 monohydrate
;
_journal_coeditor_code           EZ2232
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o834
_journal_page_last               o835
_journal_paper_doi               10.1107/S1600536811008154
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H21 Br N2 O3, H2 O'
_chemical_formula_moiety         'C25 H21 Br N2 O3, H2 O'
_chemical_formula_sum            'C25 H23 Br N2 O4'
_chemical_formula_weight         495.36
_chemical_name_systematic
;
(2<i>E</i>)-3-{4-[(1<i>H</i>-1,3-Benzimidazol-2-yl)methoxy]-3-ethoxyphenyl}-
1-(4-bromophenyl)prop-2-en-1-one monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8406(12)
_cell_length_b                   16.5192(8)
_cell_length_c                   19.4719(13)
_cell_measurement_reflns_used    4366
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.7432
_cell_measurement_theta_min      5.0332
_cell_volume                     4452.0(5)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.04
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0680P)^2^+2.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                2083
_reflns_number_total             4033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2232.cif
_cod_data_source_block           I
_cod_database_code               2229627
_cod_database_fobs_code          2229627