3-Deoxy-β-<small>D</small>-<i>ribo</i>-hexopyranose (3-deoxy-β-<small>D</small>-glucopyranose)
Zhang, Wenhui; Noll, Bruce C.; Serianni, Anthony S.; Acta Crystallographica Section C 63 (2007) o578–o581; doi:10.1107/S0108270107038553

data_2016211
_publ_section_title
;
 3-Deoxy-\b-<small>D</small>-<i>ribo</i>-hexopyranose
 (3-deoxy-\b-<small>D</small>-glucopyranose)
;
_journal_coeditor_code           SF3042
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o578
_journal_page_last               o581
_journal_paper_doi               10.1107/S0108270107038553
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H12 O5'
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_common            3-deoxy-\b-D-glucopyranose
_chemical_name_systematic        3-deoxy-\b-D-ribo-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                   7.4534(7)
_cell_length_b                   9.0663(8)
_cell_length_c                   10.6966(9)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.9818
_cell_measurement_theta_min      4.8778
_cell_volume                     722.82(11)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT and XPREP (Sheldrick, 2005)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
;
XCIF (Sheldrick, 2001) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'XS (Sheldrick, 2001)'
_computing_structure_solution    'XL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10176
_diffrn_reflns_theta_full        69.13
_diffrn_reflns_theta_max         69.13
_diffrn_reflns_theta_min         6.40
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8120
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.03(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0403P)^2^+0.2256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1311
_reflns_number_total             1325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3042.cif
_cod_data_source_block           III
_cod_database_code               2016211
_cod_database_fobs_code          2016211