(2<i>R</i>,5<i>S</i>)-5-Benzyl-2,3-dimethyl-4-oxo-2-phenylimidazolidin-1-ium chloride
Zhang, Shuai; Wang, Yifeng; Li, Bailin; Zhang, Guangcun; Luo, Shuping; Acta Crystallographica Section E 65 (2009) o888–; doi:10.1107/S1600536809010460

data_2221265
_publ_section_title
;
 (2<i>R</i>,5<i>S</i>)-5-Benzyl-2,3-dimethyl-4-oxo-2-phenylimidazolidin-1-ium
 chloride
;
_journal_coeditor_code           BH2221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o888
_journal_paper_doi               10.1107/S1600536809010460
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H21 N2 O +, Cl -'
_chemical_formula_moiety         'C18 H21 N2 O +, Cl -'
_chemical_formula_sum            'C18 H21 Cl N2 O'
_chemical_formula_weight         316.83
_chemical_name_systematic
;
(2<i>R</i>,5<i>S</i>)-5-Benzyl-2,3-dimethyl-4-oxo-2-phenylimidazolidin-1-ium
chloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.516(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.5797(11)
_cell_length_b                   7.5876(7)
_cell_length_c                   10.8741(12)
_cell_measurement_reflns_used    5642
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     841.10(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8064
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 'Flack (1983), 1323 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       148(16)
_refine_ls_extinction_method     'CRYSTALS (Betteridge et al., 2003)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3371
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1.04\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2933
_reflns_number_total             3371
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bh2221.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221265
_cod_database_fobs_code          2221265