(2<i>E</i>)-3-[4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
Akkurt, Mehmet; Baktır, Zeliha; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o1088–o1089; doi:10.1107/S1600536811012645

data_2230186
_publ_section_title
;
 (2<i>E</i>)-3-[4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           XU5184
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1088
_journal_page_last               o1089
_journal_paper_doi               10.1107/S1600536811012645
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H20 N2 O3'
_chemical_formula_moiety         'C24 H20 N2 O3'
_chemical_formula_sum            'C24 H20 N2 O3'
_chemical_formula_weight         384.42
_chemical_name_systematic
;
(2<i>E</i>)-3-[4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)phenyl]-
1-(4-methoxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.449(2)
_cell_angle_beta                 99.183(4)
_cell_angle_gamma                99.478(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2244(5)
_cell_length_b                   9.3201(8)
_cell_length_c                   14.9422(9)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.4318
_cell_volume                     964.01(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20466
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0423P)^2^+0.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                2206
_reflns_number_total             3952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5184.cif
_cod_data_source_block           I
_cod_database_code               2230186
_cod_database_fobs_code          2230186