2,3-<i>O</i>-Isopropylidene-<small>L</small>-apiono-1,4-lactone [(3<i>S</i>,4<i>S</i>)-3,4-dihydroxy-4-(hydroxymethyl)-3,4-di-<i>O</i>-isopropylidene-4,5-dihydrofuran-2(3<i>H</i>)-one]
Best, Daniel; Jenkinson, Sarah F.; David J. Watkin; Kathrine V. Booth; Fleet, George W. J.; Acta Crystallographica Section E 63 (2007) o1056–o1057; doi:10.1107/S1600536807004230

data_2212167
_publ_section_title
;2,3-<i>O</i>-Isopropylidene-<small>L</small>-apiono-1,4-lactone
 [(3<i>S</i>,4<i>S</i>)-3,4-dihydroxy-4-(hydroxymethyl)-3,4-di-<i>O</i>-isopropylidene-4,5-dihydrofuran-2(3<i>H</i>)-one]
;
_journal_coeditor_code           FL2098
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1056
_journal_page_last               o1057
_journal_paper_doi               10.1107/S1600536807004230
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 O5'
_chemical_formula_moiety         'C8 H12 O5'
_chemical_formula_sum            'C8 H12 O5'
_chemical_formula_weight         188.18
_chemical_name_common
;
2,3-<i>O</i>-Isopropylidene-L-apiono-1,4-lactone
;
_chemical_name_systematic
;
(3<i>S</i>,4<i>S</i>)-3,4-dihydroxy-4-(hydroxymethyl)-3,4-di-
<i>O</i>-isopropylidene-dihydrofuran-2(3<i>H</i>)-one
;
_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   difmap
_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                   7.2075(2)
_cell_length_b                   9.5645(3)
_cell_length_c                   12.9851(5)
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     895.14(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and 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 0.973
_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  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4866
_diffrn_reflns_theta_full        26.364
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         5.116
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9547
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.32P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0738
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1106
_reflns_number_total             1171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2098.cif
_cod_data_source_block           5
_cod_database_code               2212167
_cod_database_fobs_code          2212167