3-Deoxy-<small>D</small>-fructose
Szarek, Walter A.; Roszak, Aleksander W.; Crone, Giselle M.; Martin, Olivier R.; Acta Crystallographica Section C 53 (1997) 1921–1923; doi:10.1107/S0108270197009311

data_2006803
_publ_section_title
;
 3-Deoxy-<small>D</small>-fructose
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1921
_journal_page_last               1923
_journal_paper_doi               10.1107/S0108270197009311
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_melting_point          384-385\%K
_chemical_name_common            3-Deoxy-D-fructose
_chemical_name_systematic
;
 3-Deoxy-D-erythro-hexulose
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4370(7)
_cell_length_b                   9.3798(12)
_cell_length_c                   12.0427(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     727.11(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.056, based on standards'
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            868
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details
;
absolute structure cannot be determined reliably from the X-ray data
(Flack, 1983), however, it is known from the stereospecific synthesis
(Szarek et al., 1995).
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.919
_refine_ls_goodness_of_fit_obs   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_restrained_S_obs      0.919
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      'sigma w = 1/[\s^2^(Fo^2^)]'
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         .082
_reflns_number_observed          636
_reflns_number_total             773
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1300.cif
_cod_data_source_block           2
_cod_database_code               2006803