3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-<small>L</small>-mannono-1,4-lactone
Booth, Kathrine V.; Jenkinson, Sarah F.; Fleet, George J. W.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o2427–o2429; doi:10.1107/S1600536807018326

data_2213454
_publ_section_title
3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-<small>L</small>-mannono-1,4-lactone
_journal_coeditor_code           LH2353
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2427
_journal_page_last               o2429
_journal_paper_doi               10.1107/S1600536807018326
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H18 O6'
_chemical_formula_moiety         'C11 H18 O6'
_chemical_formula_sum            'C11 H18 O6'
_chemical_formula_weight         246.26
_chemical_name_systematic
;
3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-L-mannono-1,4-lactone
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1286(2)
_cell_length_b                   9.7360(3)
_cell_length_c                   17.1314(6)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1188.99(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker 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  0.040
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7431
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         5.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO andSCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000412
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.26P], where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0753
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1327
_reflns_number_total             1570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2353.cif
_cod_data_source_block           4
_cod_database_code               2213454
_cod_database_fobs_code          2213454