Conformational Effects on Glycoside Reactivity: Study of the High Reactive Conformer of Glucose
Ciaran McDonnell; Oscar López; Paul Murphy; José G. Fernández Bolaños; Rita Hazell; Mikael Bols; Journal of the American Chemical Society 126 (2004) 12374–12385; doi:10.1021/ja047476t

data_4113007
_publ_section_title
;
 Conformational Effects on Glycoside Reactivity: Study of the High
 Reactive Conformer of Glucose
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12374
_journal_page_last               12385
_journal_paper_doi               10.1021/ja047476t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C48 H52 O10'
_chemical_formula_sum            'C48 H52 O10'
_chemical_formula_weight         788.94
_chemical_name_systematic
;
Methyl-O-(3,6-anhydro-2,4-di-O-benzyl-\b-D-glucopyranoside)-(1-6)-2,3,4-tri
-O-benzyl-\a-D-glucopyranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_type_scat_source           IntTabIV
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_cell_angle_beta                 100.382(5)
_cell_angle_gamma                90.000
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_cell_length_c                   23.850(7)
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_cell_measurement_temperature    120
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_cell_measurement_theta_min      2.5
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_computing_cell_refinement       'SAINT (Siemens, 1995)'
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_computing_molecular_graphics
;
       ORTEP-III (Burnett & Johnson,  1996), KRYSTAL
;
_computing_publication_material  KRYSTAL
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_computing_structure_solution
;
      SIR97 (Altomare et al., 1997 ), KRYSTAL
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.24
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.56
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_refine_diff_density_min         -0.7(1)
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;
  Type 1 Lorentzian isotropic ( Becker and Coppens, 1974)     
;
_refine_ls_goodness_of_fit_ref   0.99
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_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w= 1/{[\s~cs~(F^2^)+1.05F^2^]^1/2^- |F|}^2^
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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