(4<i>S</i>)-<i>tert</i>-Butyl 4-(hydroxydiphenylmethyl)-2,2-dimethyloxazolidine-3-carboxylate
Gao, Yu-Xing; Liu, Wan-Yun; Bai, Yong-Gang; Guo, Ting-Ting; Zhao, Yu-Fen; Acta Crystallographica Section E 62 (2006) o4308–o4309; doi:10.1107/S1600536806033071

data_2210828
_publ_section_title
;
 (4<i>S</i>)-<i>tert</i>-Butyl
 4-(hydroxydiphenylmethyl)-2,2-dimethyloxazolidine-3-carboxylate
;
_journal_coeditor_code           XU2111
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4308
_journal_page_last               o4309
_journal_paper_doi               10.1107/S1600536806033071
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H29 N O4'
_chemical_formula_moiety         'C23 H29 N O4'
_chemical_formula_sum            'C23 H29 N O4'
_chemical_formula_weight         383.47
_chemical_name_systematic
;(4S)-tert-Butyl
 4-(hydroxydiphenylmethyl)-2,2-dimethyloxazolidine-3-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.167(2)
_cell_length_b                   17.497(6)
_cell_length_c                   20.288(7)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.3
_cell_volume                     2189.2(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.052
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11521
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.064
_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^)+(0.0764P)^2^+0.0673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.153
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                2254
_reflns_number_total             2480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2111.cif
_cod_data_source_block           I
_cod_database_code               2210828
_cod_database_fobs_code          2210828