1-Deoxy-4-<i>C</i>-hydroxymethyl-3,4-<i>O</i>-isopropylidene-β-<small>L</small>-ribulofuranose [(2<i>R</i>,3<i>S</i>,4<i>S</i>)-4-(hydroxymethyl)-3,4-<i>O</i>-isopropylidene-2-methyltetrahydrofuran-2,3,4-triol]
Best, Daniel; Jenkinson, Sarah F.; Kathrine V. Booth; Fleet, George W. J.; David J. Watkin; Acta Crystallographica Section E 63 (2007) o2165–o2167; doi:10.1107/S1600536807014134

data_2213448
_publ_section_title
;1-Deoxy-4-<i>C</i>-hydroxymethyl-3,4-<i>O</i>-isopropylidene-\b-<small>L</small>-ribulofuranose
 [(2<i>R</i>,3<i>S</i>,4<i>S</i>)-4-(hydroxymethyl)-3,4-<i>O</i>-isopropylidene-2-methyltetrahydrofuran-2,3,4-triol]
;
_journal_coeditor_code           LH2347
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2165
_journal_page_last               o2167
_journal_paper_doi               10.1107/S1600536807014134
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H16 O5'
_chemical_formula_moiety         'C9 H16 O5'
_chemical_formula_sum            'C9 H16 O5'
_chemical_formula_weight         204.22
_chemical_name_common
1-Deoxy-3,4-<i>O</i>-isopropylidene-4-<i>C</i>-hydroxymethyl-\b-L-ribulofuranose
_chemical_name_systematic
;
(2R,3S,4S)-4-(hydroxymethyl)-3,4-<i>O</i>-isopropylidene-2-
methyltetrahydrofuran-2,3,4-triol
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2405(2)
_cell_length_b                   10.8088(3)
_cell_length_c                   14.9369(6)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1007.53(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 0.983
_diffrn_measured_fraction_theta_max 0.972
_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  0.066
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7730
_diffrn_reflns_theta_full        26.361
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         5.174
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000274
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.08P)^2^ + 0.46P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1210
_reflns_number_total             1315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2347.cif
_cod_data_source_block           3
_cod_database_code               2213448
_cod_database_fobs_code          2213448