2,3-<i>C</i>-Dimethyl-3,4-<i>O</i>-isopropylidene-<small>D</small>-allono-1,5-lactone
Curran, Louise A.; Jenkinson, Sarah F.; Jones, Nigel A.; Watkin, David J.; Fleet, George W. J.; Acta Crystallographica Section E 63 (2007) o3387–o3387; doi:10.1107/S1600536807031510

data_2214784
_publ_section_title
2,3-<i>C</i>-Dimethyl-3,4-<i>O</i>-isopropylidene-<small>D</small>-allono-1,5-lactone
_journal_coeditor_code           LH2448
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3387
_journal_page_last               o3387
_journal_paper_doi               10.1107/S1600536807031510
_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
;
2,3-<i>C</i>-Dimethyl-3,4-<i>O</i>-isopropylidene-D-allono-1,5-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'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   12.2072(5)
_cell_length_c                   14.2507(5)
_cell_measurement_reflns_used    1357
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1201.88(7)
_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)'
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_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_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  0.031
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        26.105
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         5.209
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1561
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_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000203
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.03P)^2^ + 0.22P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                1303
_reflns_number_total             1561
_reflns_threshold_expression     I>2.0\s(I)
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