1,4-Anhydro-2-<i>C</i>-benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-tallitol
Watkin, David J.; Parry, Loren L.; Soengas, Raquel; Fleet, George W. J.; Acta Crystallographica Section E 61 (2005) o2865–o2867; doi:10.1107/S1600536805025031

data_2206744
_publ_section_title
1,4-Anhydro-2-<i>C</i>-benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-tallitol
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2865
_journal_page_last               o2867
_journal_paper_doi               10.1107/S1600536805025031
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C20 H28 O6'
_chemical_formula_sum            'C20 H28 O6'
_chemical_formula_weight         364.44
_chemical_name_systematic
;
1,4-Anhydro-2-C-benzyloxymethyl-2,3:5,6-di-O-isopropylidene-D-tallitol
;
_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_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9504(2)
_cell_length_b                   14.5676(4)
_cell_length_c                   22.0403(8)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    170
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1910.52(11)
_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      170
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker--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  0.037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10188
_diffrn_reflns_theta_full        25.290
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         5.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       lath
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       79E1(11)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.20P]  where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0747
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2305
_reflns_number_total             2486
_reflns_threshold_expression     I>-3.0\s(I)
_cod_data_source_file            lh6483.cif
_cod_data_source_block           4
_cod_database_code               2206744
_cod_database_fobs_code          2206744