2-<i>C</i>-Benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-allono-1,4-lactone
David J. Watkin; Loren L. Parry; Raquel Soengas; Ken Izumori; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o2955–o2957; doi:10.1107/S1600536805025791

data_2206749
_publ_section_title
2-<i>C</i>-Benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-allono-1,4-lactone
_journal_coeditor_code           LH6489
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2955
_journal_page_last               o2957
_journal_paper_doi               10.1107/S1600536805025791
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H26 O7'
_chemical_formula_moiety         'C20 H26 O7'
_chemical_formula_sum            'C20 H26 O7'
_chemical_formula_weight         378.42
_chemical_name_systematic
;
2-C-Benzyloxymethyl-2,3:5,6-di-O-isopropylidene-D-allono-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_12.82
_cell_angle_alpha                90
_cell_angle_beta                 103.8061(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3839(2)
_cell_length_b                   10.4574(2)
_cell_length_c                   19.0310(5)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     2006.84(8)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11499
_diffrn_reflns_theta_full        25.859
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         1.102
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000678
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.6P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5635
_reflns_number_total             5664
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            lh6489.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206749
_cod_database_fobs_code          2206749