2,3:5,6-Di-<i>O</i>-isopropylidene-3,5-di-<i>C</i>-methyl-<small>L</small>-mannono-1,4-lactone
Booth, Kathrine V.; Jenkinson, Sarah F.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o2204–o2206; doi:10.1107/S1600536807014584

data_2213452
_publ_section_title
2,3:5,6-Di-<i>O</i>-isopropylidene-3,5-di-<i>C</i>-methyl-<small>L</small>-mannono-1,4-lactone
_journal_coeditor_code           LH2351
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2204
_journal_page_last               o2206
_journal_paper_doi               10.1107/S1600536807014584
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C14 H22 O6'
_chemical_formula_sum            'C14 H22 O6'
_chemical_formula_weight         286.33
_chemical_name_systematic
;
2,3:5,6-Di-<i>O</i>-isopropylidene-3,5-di-<i>C</i>-methyl-L-mannono-1,4-
lactone
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.6104(3)
_cell_length_b                   15.6104(3)
_cell_length_c                   12.4340(3)
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2624.03(10)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--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  0.054
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18890
_diffrn_reflns_theta_full        27.468
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         5.145
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.019396
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.08P)^2^ + 0.05P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1777
_reflns_number_total             2078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2351.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 65 '
_cod_database_code               2213452
_cod_database_fobs_code          2213452