Peracetylated α-<small>D</small>-glucopyranosyl fluoride and peracetylated α-maltosyl fluoride
Dedola, Simone; Hughes, David L.; Field, Robert A.; Acta Crystallographica Section C 66 (2010) o124–o127; doi:10.1107/S0108270110003641

data_2017569
_publ_section_title
;
 Peracetylated \a-<small>D</small>-glucopyranosyl fluoride and
 peracetylated \a-maltosyl fluoride
;
_journal_coeditor_code           JZ3170
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o124
_journal_page_last               o127
_journal_paper_doi               10.1107/S0108270110003641
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H35 F O17'
_chemical_formula_moiety         'C26 H35 F O17'
_chemical_formula_structural     'C26 H35 F O17'
_chemical_formula_sum            'C26 H35 F O17'
_chemical_formula_weight         638.54
_chemical_name_common            'Compound 2'
_chemical_name_systematic
;
2,3,4,6-tetra-<i>O</i>-acetyl-\a-D-glucopyranosyl-(1\\rightarrow 4)-\
2,3,6-tri-<i>O</i>-acetyl-1-fluoro-\a-D-glucopyranose
;
_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           'SHELXL97 and CrysAlisPro RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4966(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.63832(9)
_cell_length_b                   18.2908(3)
_cell_length_c                   14.8144(2)
_cell_measurement_temperature    140.0(10)
_cell_volume                     1523.10(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1976; Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur 3 CCD area-detector'
_diffrn_measurement_method       'thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40401
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.070
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3785
_reflns_number_total             4545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3170.cif
_cod_data_source_block           II
_cod_original_cell_volume        1523.09(4)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2017569
_cod_database_fobs_code          2017569