<i>rac</i>-5-Chloromethyl-3-(3-chloro-2-methylphenyl)-2,2-diphenyloxazolidine
Chuan-Ming Yu; Xiao-Ping Dai; Zhen-Yuan Xu; Guo-Wu Rao; Acta Crystallographica Section E 63 (2007) o2935–o2935; doi:10.1107/S1600536807022738

data_2213748
_publ_section_title
<i>rac</i>-5-Chloromethyl-3-(3-chloro-2-methylphenyl)-2,2-diphenyloxazolidine
_journal_coeditor_code           DN2169
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2935
_journal_page_last               o2935
_journal_paper_doi               10.1107/S1600536807022738
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H21 Cl2 N O'
_chemical_formula_moiety         'C23 H21 Cl2 N O'
_chemical_formula_sum            'C23 H21 Cl2 N O'
_chemical_formula_weight         398.31
_chemical_melting_point          380
_chemical_name_systematic
;
<i>rac</i>-5-Chloromethyl-3-(3-chloro-2-methylphenyl)-2,2-diphenyloxazolidine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3638(9)
_cell_length_b                   7.1591(2)
_cell_length_c                   22.1688(7)
_cell_measurement_reflns_used    14749
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4024.5(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18483
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0769P)^2^+1.6308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3844
_reflns_number_total             4564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213748
_cod_database_fobs_code          2213748