3,4-<i>O</i>-Isopropylidene-2-<i>C</i>-methyl-<small>D</small>-arabinono-1,5-lactone
Punzo, Francesco; Watkin, David J.; Jenkinson, Sarah F.; Fleet, George W. J.; Acta Crystallographica Section E 61 (2005) o127–o129; doi:10.1107/S1600536804032659

data_2204851
_publ_section_title
3,4-<i>O</i>-Isopropylidene-2-<i>C</i>-methyl-<small>D</small>-arabinono-1,5-lactone
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o127
_journal_page_last               o129
_journal_paper_doi               10.1107/S1600536804032659
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H14 O5'
_chemical_formula_moiety         'C9 H14 O5'
_chemical_formula_sum            'C9 H14 O5'
_chemical_formula_weight         202.21
_chemical_name_systematic
;
3,4-O-Isoprpylidene-D-arabinono-1,5-lactone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.50
_cell_angle_alpha                90
_cell_angle_beta                 102.1024(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7315(3)
_cell_length_b                   6.2859(3)
_cell_length_c                   10.4209(6)
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     495.19(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_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      190
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_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  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2579
_diffrn_reflns_theta_full        27.641
_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_min         5.274
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000343
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + 0.04 + 0.06P], where P =(max(Fo^2^,0) + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1448
_reflns_number_total             1527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6391.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2204851
_cod_database_fobs_code          2204851