(6<i>S</i>)-2-<i>tert</i>-Butyl-6-[(4<i>S</i>,5<i>R</i>)-3,4-dimethyl-5-phenyloxazolidin-2-yl]phenol
Anderson, Alexander E.; Edler, Kate L.; Parrott, II, Raleigh W.; Hitchcock, Shawn R.; Ferrence, Gregory M.; Acta Crystallographica Section E 66 (2010) o902–o903; doi:10.1107/S1600536810009190

data_2225743
_publ_section_title
;
 (6<i>S</i>)-2-<i>tert</i>-Butyl-6-[(4<i>S</i>,5<i>R</i>)-3,4-dimethyl-5-phenyloxazolidin-2-yl]phenol
;
_journal_coeditor_code           ZL2269
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o902
_journal_page_last               o903
_journal_paper_doi               10.1107/S1600536810009190
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H27 N1 O2'
_chemical_formula_moiety         'C21 H27 N1 O2'
_chemical_formula_sum            'C21 H27 N O2'
_chemical_formula_weight         325.44
_chemical_name_systematic
;
(6<i>S</i>)-2-<i>tert</i>-Butyl-6-[(4<i>S/i>,5<i>R</i>)-3,4-dimethyl-
5-phenyloxazolidin-2-yl]phenol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.6670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3288(8)
_cell_length_b                   9.8657(9)
_cell_length_c                   11.4325(11)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      3.354
_cell_measurement_theta_min      2.4465
_cell_volume                     939.00(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999), <i>publCIF</i> (McMahon & Westrip,
2008) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9040
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2191
_reflns_number_total             2284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2269.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H27 N1 O2'
_cod_database_code               2225743
_cod_database_fobs_code          2225743