1,3-Dibenzyl-2-(2-chlorophenyl)-4-methylimidazolidine
Rivera, Augusto; Cardenas, Lorena; Ríos-Motta, Jaime; Eigner, Václav; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o3427–o3428; doi:10.1107/S1600536812047575

data_2237040
_publ_section_title
;
 1,3-Dibenzyl-2-(2-chlorophenyl)-4-methylimidazolidine
;
_journal_coeditor_code           SU2527
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3427
_journal_page_last               o3428
_journal_paper_doi               10.1107/S1600536812047575
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H25 Cl1 N2'
_chemical_formula_moiety         'C24 H25 Cl1 N2'
_chemical_formula_sum            'C24 H25 Cl N2'
_chemical_formula_weight         376.9
_chemical_name_systematic
;
1,3-Dibenzyl-2-(2-chlorophenyl)-4-methylimidazolidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.8591(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.18580(10)
_cell_length_b                   9.8577(2)
_cell_length_c                   29.3310(5)
_cell_measurement_reflns_used    20478
_cell_measurement_temperature    119.9(6)
_cell_measurement_theta_max      66.99
_cell_measurement_theta_min      3.03
_cell_volume                     2062.80(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39415
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_density_diffrn    1.2133
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    153
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0470
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3464
_reflns_number_total             3665
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su2527.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H25 Cl1 N2'
_cod_database_code               2237040
_cod_database_fobs_code          2237040