2,4-Di-<i>tert</i>-butyl-6-[1-(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)ethyl]phenyl 4-methylbenzenesulfonate
Wu, Jincai; Pan, Xiaobo; Wang, Lei; Yao, Lihui; Acta Crystallographica Section E 65 (2009) o155–; doi:10.1107/S1600536808042323

data_2220432
_publ_section_title
;2,4-Di-<i>tert</i>-butyl-6-[1-(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)ethyl]phenyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           BT2830
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o155
_journal_paper_doi               10.1107/S1600536808042323
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C37 H52 O4 S'
_chemical_formula_moiety         'C37 H52 O4 S'
_chemical_formula_sum            'C37 H52 O4 S'
_chemical_formula_weight         592.85
_chemical_name_systematic
;
2,4-Di-<i>tert</i>-butyl-6-[1-(3,5-di-<i>tert</i>-butyl-2-
hydroxyphenyl)ethyl]phenyl 4-methylbenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 107.262(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.893(2)
_cell_length_b                   15.760(2)
_cell_length_c                   17.525(3)
_cell_measurement_reflns_used    20154
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.508
_cell_measurement_theta_min      2.225
_cell_volume                     3664.3(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD 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
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.28
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_refine_ls_number_reflns         6422
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_refine_ls_R_factor_all          0.0776
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_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^)+(0.0922P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1571
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2830.cif
_cod_data_source_block           I
_cod_original_cell_volume        3664.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220432
_cod_database_fobs_code          2220432