1-{2-(4-Chlorobenzyloxy)-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole propan-2-ol monosolvate
Özel Güven, Özden; Çapanlar, Seval; Adler, Philip D. F.; Coles, Simon J.; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o1437–o1438; doi:10.1107/S1600536813022599

data_2238579
_publ_section_title
;
 1-{2-(4-Chlorobenzyloxy)-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole
 propan-2-ol monosolvate
;
_journal_coeditor_code           XU5728
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1437
_journal_page_last               o1438
_journal_paper_doi               10.1107/S1600536813022599
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H26 Cl N3 O2, C3 H8 O'
_chemical_formula_moiety         'C26 H26 Cl N3 O2, C3 H8 O'
_chemical_formula_sum            'C29 H34 Cl N3 O3'
_chemical_formula_weight         508.04
_chemical_name_systematic
'1-{2-(4-Chlorobenzyloxy)-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole propan-2-ol monosolvate'
_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                87.010(3)
_cell_angle_beta                 83.703(3)
_cell_angle_gamma                71.572(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6542(3)
_cell_length_b                   11.5152(4)
_cell_length_c                   11.6853(4)
_cell_measurement_reflns_used    10744
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1351.66(8)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       '\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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17368
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear-SM Expert</i>; Rigaku, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.526
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                3561
_reflns_number_total             6139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5728.cif
_cod_data_source_block           I
_cod_database_code               2238579
_cod_database_fobs_code          2238579