5-<i>O</i>-<i>tert</i>-Butyldiphenylsilyl-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-2'-<i>O</i>-trifluoromethanesulfonyl-<small>D</small>-ribono-1,4-lactone
Simone, Michela; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o1088–o1090; doi:10.1107/S1600536807004436

data_2212728
_publ_section_title
5-<i>O</i>-<i>tert</i>-Butyldiphenylsilyl-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-2'-<i>O</i>-trifluoromethanesulfonyl-<small>D</small>-ribono-1,4-lactone
_journal_coeditor_code           WN2114
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1088
_journal_page_last               o1090
_journal_paper_doi               10.1107/S1600536807004436
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H31 F3 O8 S1 Si1'
_chemical_formula_moiety         'C26 H31 F3 O8 S1 Si1'
_chemical_formula_sum            'C26 H31 F3 O8 S Si'
_chemical_formula_weight         588.67
_chemical_name_systematic
;
5-O-<i>tert</i>-Butyldiphenylsilyl-2-C-hydroxymethyl-
2,3-O-isopropylidene-2'-O-trifluoromethanesulfonyl-D-ribono-1,4-lactone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.78890(10)
_cell_length_b                   17.0479(3)
_cell_length_c                   21.2824(3)
_cell_measurement_reflns_used    29606
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     2825.97(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        DENZO/SCALEPACK
_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      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.998
_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  0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29606
_diffrn_reflns_theta_full        26.926
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details 'Flack (1983), 2791 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0621
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4788
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002119
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with three parameters (Carruthers & Watkin, 1979)
0.297, 0.0573 and 0.0793
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                4788
_reflns_number_total             6416
_reflns_threshold_expression     'I >3\s(I)'
_cod_data_source_file            wn2114.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C26 H31 F3 O8 S1 Si1'
_cod_database_code               2212728
_cod_database_fobs_code          2212728