2-(4-Methoxyphenyl)-1-pentyl-4,5-diphenyl-1<i>H</i>-imidazole
Simpson, Jim; Mohamed, Shaaban K.; Marzouk, Adel A.; Talybov, Avtandil H.; Abdelhamid, Antar A.; Acta Crystallographica Section E 69 (2013) o5–o6; doi:10.1107/S1600536812049100

data_2237123
_publ_section_title
;
 2-(4-Methoxyphenyl)-1-pentyl-4,5-diphenyl-1<i>H</i>-imidazole
;
_journal_coeditor_code           BT6874
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5
_journal_page_last               o6
_journal_paper_doi               10.1107/S1600536812049100
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C27 H28 N2 O'
_chemical_formula_moiety         'C27 H28 N2 O'
_chemical_formula_sum            'C27 H28 N2 O'
_chemical_formula_weight         396.51
_chemical_name_systematic
;
2-(4-Methoxyphenyl)-1-pentyl-4,5-diphenyl-1<i>H</i>-imidazole
;
_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                114.069(4)
_cell_angle_beta                 99.021(6)
_cell_angle_gamma                95.425(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7214(19)
_cell_length_b                   10.7390(10)
_cell_length_c                   11.7367(10)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.57
_cell_volume                     1087.7(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15574
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0663P)^2^+0.0245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3542
_reflns_number_total             4968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6874.cif
_cod_data_source_block           I
_cod_database_code               2237123
_cod_database_fobs_code          2237123