1-{2-Benzyloxy-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole
Özel Güven, Özden; Çapanlar, Seval; Adler, Philip D. F.; Coles, Simon J.; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o147–o148; doi:10.1107/S1600536812051306

data_2237132
_publ_section_title
;
 1-{2-Benzyloxy-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           CV5371
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o147
_journal_page_last               o148
_journal_paper_doi               10.1107/S1600536812051306
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H27 N3 O2'
_chemical_formula_moiety         'C26 H27 N3 O2'
_chemical_formula_sum            'C26 H27 N3 O2'
_chemical_formula_weight         413.51
_chemical_name_systematic
;
1-{2-Benzyloxy-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.824(3)
_cell_angle_beta                 108.953(4)
_cell_angle_gamma                98.312(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4719(3)
_cell_length_b                   10.5057(3)
_cell_length_c                   11.8110(4)
_cell_measurement_reflns_used    11428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1082.51(7)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13756
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0577P)^2^+0.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3736
_reflns_number_total             4972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5371.cif
_cod_data_source_block           I
_cod_database_code               2237132
_cod_database_fobs_code          2237132