Benzyl 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-benzoyl-β-<small>D</small>-glucopyranoside
Gervaise, Cédric; Daniellou, Richard; Roisnel, Thierry; Nugier-Chauvin, Caroline; Ferrières, Vincent; Acta Crystallographica Section E 63 (2007) o2286–o2288; doi:10.1107/S1600536807015255

data_2213603
_publ_section_title
;Benzyl
 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-benzoyl-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           WN2133
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2286
_journal_page_last               o2288
_journal_paper_doi               10.1107/S1600536807015255
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H26 O9'
_chemical_formula_moiety         'C24 H26 O9'
_chemical_formula_sum            'C24 H26 O9'
_chemical_formula_weight         458.45
_chemical_name_systematic
;
Benzyl 4,6-diacetyl-2-<i>O</i>-benzoyl-\b-D-glucopyranoside
;
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5277(5)
_cell_length_b                   9.8517(5)
_cell_length_c                   23.5217(14)
_cell_measurement_reflns_used    7859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2207.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30372
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.09
_reflns_number_gt                2827
_reflns_number_total             2879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2133.cif
_cod_data_source_block           I
_cod_database_code               2213603
_cod_database_fobs_code          2213603