Isopropyl 2,5-anhydro-3,4-di-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-<small>L</small>-ribonate
Andreas F. G. Glawar; David J. Watkin; Gangadhar J. Sanjayan; George E. Tranter; Alison A. Edwards; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o2724–o2726; doi:10.1107/S1600536805023822

data_2206376
_publ_section_title
;Isopropyl
 2,5-anhydro-3,4-di-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-<small>L</small>-ribonate
;
_journal_coeditor_code           CF6446
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2724
_journal_page_last               o2726
_journal_paper_doi               10.1107/S1600536805023822
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H50 O5 Si2'
_chemical_formula_moiety         'C40 H50 O5 Si2'
_chemical_formula_sum            'C40 H50 O5 Si2'
_chemical_formula_weight         667.01
_chemical_name_systematic
;
Isopropyl 2,5-anhydro-3,4-di-O-tert-butyldiphenylsilyl-L-ribonate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.7864(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2952(2)
_cell_length_b                   10.7468(2)
_cell_length_c                   20.4914(4)
_cell_measurement_reflns_used    8312
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3741.40(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27685
_diffrn_reflns_theta_full        27.912
_diffrn_reflns_theta_max         30.013
_diffrn_reflns_theta_min         5.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'Flack (1983), 17372 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9663
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         17372
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.003389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.02P)^2^ + 2.21P]  where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                17372
_reflns_number_total             17372
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            cf6446.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206376
_cod_database_fobs_code          2206376