3,3',5,5'-Tetra-<i>tert</i>-butyl-2'-hydroxy-[1,1'-biphenyl]-2-yl 4-methylbenzenesulfonate
Jian, Chunli; Zhang, Jinjin; Wang, Lei; Tang, Ning; Wu, Jincai; Acta Crystallographica Section E 69 (2013) o186–; doi:10.1107/S1600536812051938

data_2237293
_publ_section_title
;
 3,3',5,5'-Tetra-<i>tert</i>-butyl-2'-hydroxy-[1,1'-biphenyl]-2-yl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           CV5377
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o186
_journal_paper_doi               10.1107/S1600536812051938
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C35 H48 O4 S'
_chemical_formula_moiety         'C35 H48 O4 S'
_chemical_formula_sum            'C35 H48 O4 S'
_chemical_formula_weight         564.79
_chemical_name_systematic
;
3,3',5,5'-Tetra-<i>tert</i>-butyl-2'-hydroxy-[1,1'-biphenyl]-2-yl
4-methylbenzenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.761(2)
_cell_angle_beta                 102.539(2)
_cell_angle_gamma                92.004(2)
_cell_formula_units_Z            2
_cell_length_a                   9.885(2)
_cell_length_b                   12.948(3)
_cell_length_c                   13.600(3)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.33
_cell_volume                     1657.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                3453
_reflns_number_total             7609
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5377.cif
_cod_data_source_block           I
_cod_database_code               2237293
_cod_database_fobs_code          2237293