<i>O</i>-(<i>tert</i>-Butyldimethylsilyl)tris(<i>O</i>-4-methylphenylsulfonyl)pentaerythritol
Li, Shu-Xian; Li, Hua-Min; Lu, Zhong-Lin; Fun, Hoong-Kun; Chantrapromma, Suchada; Acta Crystallographica Section E 64 (2008) o1472–o1473; doi:10.1107/S160053680802117X

data_2218864
_publ_section_title
<i>O</i>-(<i>tert</i>-Butyldimethylsilyl)tris(<i>O</i>-4-methylphenylsulfonyl)pentaerythritol
_journal_coeditor_code           AT2586
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1472
_journal_page_last               o1473
_journal_paper_doi               10.1107/S160053680802117X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C32 H44 O10 S3 Si'
_chemical_formula_moiety         'C32 H44 O10 S3 Si'
_chemical_formula_sum            'C32 H44 O10 S3 Si'
_chemical_formula_weight         712.94
_chemical_melting_point          371
_chemical_name_common
;
<i>O</i>-(<i>tert</i>-Butyldimethylsilyl)tris(<i>O</i>-4-
methylphenylsulfonyl)pentaerythritol
;
_chemical_name_systematic
;
(<i>tert</i>-butyldimethylsilyl)methanetriyl tris(4-methylbenzenesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0551(3)
_cell_length_b                   16.4726(3)
_cell_length_c                   11.6751(2)
_cell_measurement_reflns_used    10507
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.09
_cell_volume                     3604.17(11)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45850
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0542P)^2^+0.5781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7229
_reflns_number_total             10507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2586.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218864
_cod_database_fobs_code          2218864