<i>tert</i>-Butyl 2-deoxy-4,5-<i>O</i>-isopropylidene-<small>D</small>-gluconate
Jenkinson, Sarah F.; Booth, K. Victoria; Best, Daniel; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 64 (2008) o2011–o2012; doi:10.1107/S160053680803064X

data_2219659
_publ_section_title
;
 <i>tert</i>-Butyl
 2-deoxy-4,5-<i>O</i>-isopropylidene-<small>D</small>-gluconate
;
_journal_coeditor_code           LH2696
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2011
_journal_page_last               o2012
_journal_paper_doi               10.1107/S160053680803064X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H24 O6'
_chemical_formula_moiety         'C13 H24 O6'
_chemical_formula_sum            'C13 H24 O6'
_chemical_formula_weight         276.33
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                113.413(2)
_cell_angle_beta                 100.3696(19)
_cell_angle_gamma                93.783(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9366(2)
_cell_length_b                   11.1694(5)
_cell_length_c                   12.7530(6)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     754.42(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.045
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11759
_diffrn_reflns_theta_full        26.484
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         5.181
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       30E1(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9692
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.008644
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.04P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1040
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2788
_reflns_number_total             3441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2696.cif
_cod_data_source_block           I
_cod_database_code               2219659
_cod_database_fobs_code          2219659