1,2:3,4-Di-<i>O</i>-isopropylidene-α-<small>D</small>-tagatofuranose
David J. Watkin; Andreas F. G. Glawar; Raquel Soengas; Ulla P. Skytte; Mark R. Wormald; Raymond A. Dwek; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o2891–o2893; doi:10.1107/S1600536805025092

data_2206746
_publ_section_title
;
 1,2:3,4-Di-<i>O</i>-isopropylidene-\a-<small>D</small>-tagatofuranose
;
_journal_coeditor_code           LH6485
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2891
_journal_page_last               o2893
_journal_paper_doi               10.1107/S1600536805025092
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H20 O6'
_chemical_formula_sum            'C12 H20 O6'
_chemical_formula_weight         260.29
_chemical_name_systematic
;
1,2:3,4-Di-O-isopropylidene-\a-D-tagatofuranose
;
_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                   5.82410(10)
_cell_length_b                   8.4972(2)
_cell_length_c                   27.1899(7)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     1345.59(5)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            7561
_diffrn_reflns_theta_full        29.139
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         5.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.29P]   where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                1980
_reflns_number_total             2239
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           3
_cod_database_code               2206746
_cod_database_fobs_code          2206746