4-Deoxy-4-fluoro-β-<small>D</small>-glucopyranose
Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.; Acta Crystallographica Section C 66 (2010) o496–o498; doi:10.1107/S0108270110034001

data_2017816
_publ_section_title
;
 4-Deoxy-4-fluoro-\b-<small>D</small>-glucopyranose
;
_journal_coeditor_code           FN3060
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o496
_journal_page_last               o498
_journal_paper_doi               10.1107/S0108270110034001
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H11 F O5'
_chemical_formula_moiety         'C6 H11 F O5'
_chemical_formula_sum            'C6 H11 F O5'
_chemical_formula_weight         182.15
_chemical_name_common
;
4-deoxy-4-fluoro-\b-D-glucopyranose
;
_chemical_name_systematic
;
4-Deoxy-4-fluoro-\b-D-<i>ribo</i>-hexopyranose
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5323(2)
_cell_length_b                   9.2055(3)
_cell_length_c                   12.6007(3)
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.56
_cell_measurement_theta_min      5.95
_cell_volume                     757.72(4)
_computing_cell_refinement       'SAINT (Bruker Nonius, 2008)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2008)'
_computing_data_reduction        'SAINT (Bruker Nonius, 2008)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008), POV-Ray (Cason, 2003) and DIAMOND
(Brandenburg, 2009)
;
_computing_publication_material
;
XCIF (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004) and
publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7231
_diffrn_reflns_theta_full        69.51
_diffrn_reflns_theta_max         69.51
_diffrn_reflns_theta_min         5.95
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.10(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0378P)^2^+0.2270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1370
_reflns_number_total             1387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3060.cif
_cod_data_source_block           I
_cod_database_code               2017816
_cod_database_fobs_code          2017816