1-[(2<i>S</i>)-1-Chloro-3-phenylpropan-2-yl]-2,4,5-triphenyl-1<i>H</i>-imidazole
Xiao, Yongmei; Yang, Liangru; He, Kun; Yuan, Jinwei; Mao, Pu; Acta Crystallographica Section E 68 (2012) o1153–; doi:10.1107/S1600536812009609

data_2234308
_publ_section_title
;
 1-[(2<i>S</i>)-1-Chloro-3-phenylpropan-2-yl]-2,4,5-triphenyl-1<i>H</i>-imidazole
;
_journal_coeditor_code           LD2044
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1153
_journal_paper_doi               10.1107/S1600536812009609
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H25 Cl N2'
_chemical_formula_moiety         'C30 H25 Cl N2'
_chemical_formula_sum            'C30 H25 Cl N2'
_chemical_formula_weight         448.97
_chemical_name_systematic
;
1-[(2<i>S</i>)-1-Chloro-3-phenylpropan-2-yl]-2,4,5-triphenyl-
1<i>H</i>-imidazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6123(4)
_cell_length_b                   9.9437(3)
_cell_length_c                   24.9677(7)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9323
_cell_measurement_theta_min      3.5375
_cell_volume                     2386.46(14)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9379
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details 'Flack (1983), 1816 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3235
_reflns_number_total             4256
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        2386.47(14)
_cod_database_code               2234308
_cod_database_fobs_code          2234308