(6<i>R</i>)-2-<i>tert</i>-Butyl-6-[(4<i>R</i>,5<i>S</i>)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol
Koyanagi, Takaoki; Edler, Kate L.; Parrott, II, Raleigh W.; Hitchcock, Shawn R.; Ferrence, Gregory M.; Acta Crystallographica Section E 66 (2010) o898–o899; doi:10.1107/S1600536810009591

data_2225740
_publ_section_title
;
 (6<i>R</i>)-2-<i>tert</i>-Butyl-6-[(4<i>R</i>,5<i>S</i>)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol
;
_journal_coeditor_code           ZL2268
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_page_last               o899
_journal_paper_doi               10.1107/S1600536810009591
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H31 N1 O2'
_chemical_formula_moiety         'C23 H31 N1 O2'
_chemical_formula_sum            'C23 H31 N O2'
_chemical_formula_weight         353.49
_chemical_name_systematic
;
(6<i>R</i>)-2-<i>tert</i>-Butyl-6-[(4<i>R</i>,5<i>S</i>)-3-isopropyl-4-methyl-
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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.6150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5077(6)
_cell_length_b                   7.3257(5)
_cell_length_c                   14.9830(10)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      31.184
_cell_measurement_theta_min      2.3425
_cell_volume                     1022.20(12)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae
<i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (McMahon & Westrip,
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'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9840
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2445
_reflns_number_total             2537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2268.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H31 N1 O2'
_cod_database_code               2225740
_cod_database_fobs_code          2225740