5,6-<i>O</i>-Isopropylidene-3-<i>C</i>-methyl-<small>D</small>-mannono-1,4-lactone
Curran, Louise A.; Jones, Nigel A.; Jenkinson, Sarah F.; Watkin, David J.; Fleet, George W. J.; Acta Crystallographica Section E 63 (2007) o3416–o3416; doi:10.1107/S160053680703125X

data_2214780
_publ_section_title
5,6-<i>O</i>-Isopropylidene-3-<i>C</i>-methyl-<small>D</small>-mannono-1,4-lactone
_journal_coeditor_code           LH2444
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3416
_journal_page_last               o3416
_journal_paper_doi               10.1107/S160053680703125X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H16 O6'
_chemical_formula_moiety         'C10 H16 O6'
_chemical_formula_sum            'C10 H16 O6'
_chemical_formula_weight         232.23
_chemical_melting_point          ??
_chemical_name_systematic
;
5,6-<i>O</i>-Isopropylidene-3-<i>C</i>-methyl-D-mannono-1,4-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_12.84
_cell_angle_alpha                90
_cell_angle_beta                 91.8112(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9838(3)
_cell_length_b                   11.7424(5)
_cell_length_c                   7.9189(5)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     556.14(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.059
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5136
_diffrn_reflns_theta_full        26.852
_diffrn_reflns_theta_max         27.400
_diffrn_reflns_theta_min         5.152
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000142
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.06P)^2^ + 0.02P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                1078
_reflns_number_total             1310
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            lh2444.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2214780
_cod_database_fobs_code          2214780