<i>p</i>-Tolyl 2-<i>O</i>-benzyl-3,5-<i>O</i>-(di-<i>tert</i>-butylsilanediyl)-1-thio-α-<small>D</small>-arabinofuranoside
Nacario, Ruel C.; Lowary, Todd L.; McDonald, Robert; Acta Crystallographica Section E 63 (2007) o498–o500; doi:10.1107/S1600536806054729

data_2212249
_publ_section_title
;<i>p</i>-Tolyl
 2-<i>O</i>-benzyl-3,5-<i>O</i>-(di-<i>tert</i>-butylsilanediyl)-1-thio-\a-<small>D</small>-arabinofuranoside
;
_journal_coeditor_code           IS2129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o498
_journal_page_last               o500
_journal_paper_doi               10.1107/S1600536806054729
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H38 O4 S Si'
_chemical_formula_moiety         'C27 H38 O4 S Si'
_chemical_formula_sum            'C27 H38 O4 S Si'
_chemical_formula_weight         486.72
_chemical_melting_point          349
_chemical_name_systematic
;p-Tolyl
 2-O-benzyl-3,5-O-(di-tert-butylsilanediyl)-1-thio-\a-D-arabinofuranoside
;
_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'
_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                 101.8651(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2256(15)
_cell_length_b                   6.4531(7)
_cell_length_c                   15.0426(16)
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.21
_cell_volume                     1351.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1000 CCD area detector/Bruker PLATFORM'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9410
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details 'Flack (1983), 2491 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0466P)^2^+0.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4875
_reflns_number_total             5524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2129.cif
_cod_data_source_block           II
_cod_original_cell_volume        1351.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212249
_cod_database_fobs_code          2212249