2,6-Anhydro-1-deoxy-3,4-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-β-<small>D</small>-<i>ribo</i>-hex-2-ulofuranose
Curran, Louise A.; Jenkinson, Sarah F.; Jones, Nigel A.; Watkin, David J.; Fleet, George W. J.; Acta Crystallographica Section E 63 (2007) o3388–o3388; doi:10.1107/S1600536807031546

data_2214785
_publ_section_title
2,6-Anhydro-1-deoxy-3,4-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-\b-<small>D</small>-<i>ribo</i>-hex-2-ulofuranose
_journal_coeditor_code           LH2449
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3388
_journal_page_last               o3388
_journal_paper_doi               10.1107/S1600536807031546
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H16 O4'
_chemical_formula_moiety         'C10 H16 O4'
_chemical_formula_sum            'C10 H16 O4'
_chemical_formula_weight         200.23
_chemical_name_systematic
;
2,6-Anhydro-1-deoxy-3,4-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-\b-D-
ribo-hex-2-ulofuranose
;
_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'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   11.1029(4)
_cell_length_c                   14.1409(5)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1041.05(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         5.307
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000171
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.03P)^2^ + 0.18P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1160
_reflns_number_total             1370
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2214785