Glycosyl phenylthiosulfonates (Glyco-PTS): novel reagents for glycoprotein synthesis
Gamblin, David P.; Garnier, Philippe; Ward, Sarah J.; Oldham, Neil J.; Fairbanks, Antony J.; Davis, Benjamin G.; Organic & Biomolecular Chemistry 1 (2003) 3642–3644; doi:10.1039/b306990g

data_7151519
_publ_section_title
;
 Glycosyl phenylthiosulfonates (Glyco-PTS): novel reagents for glycoprotein
 synthesis
;
_journal_coden_ASTM              OBCRAK
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3642
_journal_page_last               3644
_journal_paper_doi               10.1039/b306990g
_journal_volume                  1
_journal_year                    2003
_chemical_absolute_configuration rmad
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C20 H24 O11 S2 '
_chemical_formula_sum            'C20 H24 O11 S2'
_chemical_formula_weight         504.52
_chemical_melting_point          ?
_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                 100.4321(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7470(3)
_cell_length_b                   8.3113(2)
_cell_length_c                   13.5613(4)
_cell_measurement_reflns_used    10203
_cell_measurement_temperature    200
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1191.29(6)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      200
_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  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10203
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             528.648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack, 1862 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0631
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3881
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000224
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters (Carruthers & Watkin , 1979)
2.88    -.203     1.44    0.175
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0465
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3881
_reflns_number_total             4755
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b306990g.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1191.3
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C20 H24 O11 S2 '
_cod_database_code               7151519