(6<i>S</i>)-2,4-Di-<i>tert</i>-butyl-6-[(4<i>S</i>,5<i>R</i>)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol
Campbell, Ian Sean; Edler, Kate L.; Parrott, II, Raleigh W.; Hitchcock, Shawn R.; Ferrence, Gregory M.; Acta Crystallographica Section E 66 (2010) o900–o901; doi:10.1107/S1600536810009074

data_2225700
_publ_section_title
;
 (6<i>S</i>)-2,4-Di-<i>tert</i>-butyl-6-[(4<i>S</i>,5<i>R</i>)-3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol
;
_journal_coeditor_code           SJ2720
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o900
_journal_page_last               o901
_journal_paper_doi               10.1107/S1600536810009074
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H39 N1 O2'
_chemical_formula_moiety         'C27 H39 N1 O2'
_chemical_formula_sum            'C27 H39 N O2'
_chemical_formula_weight         409.59
_chemical_name_systematic
;
(6<i>S</i>)-2,4-Di-<i>tert</i>-butyl-6-[(4<i>S/i>,5<i>R</i>)-
3-isopropyl-4-methyl-5-phenyloxazolidin-2-yl]phenol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9564(19)
_cell_length_b                   6.9943(7)
_cell_length_c                   18.3388(19)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.0357
_cell_measurement_theta_min      2.3885
_cell_volume                     2430.2(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14330
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3568
_reflns_number_total             3938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2720.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2225700
_cod_database_fobs_code          2225700