3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-<small>L</small>-glucono-1,4-lactone
Booth, Kathrine V.; Jenkinson, Sarah F.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o2424–o2426; doi:10.1107/S1600536807018314

data_2213453
_publ_section_title
3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-<small>L</small>-glucono-1,4-lactone
_journal_coeditor_code           LH2352
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2424
_journal_page_last               o2426
_journal_paper_doi               10.1107/S1600536807018314
_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-glucono-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                 99.4044(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7635(3)
_cell_length_b                   10.6004(3)
_cell_length_c                   13.7678(4)
_cell_measurement_reflns_used    2612
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1261.79(7)
_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 0.980
_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  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10042
_diffrn_reflns_theta_full        26.108
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.106
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000310
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.19P], where P= [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0704
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2521
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2352.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213453
_cod_database_fobs_code          2213453