(2<i>R</i>,3<i>S</i>)-2-Benzyl-3-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyloxy)butanolide
Zhang, Feng; Zhong, Jialiang; Han, Bei; Yin, Dali; Huang, Haihong; Acta Crystallographica Section E 66 (2010) o704–; doi:10.1107/S1600536810006628

data_2225397
_publ_section_title
(2<i>R</i>,3<i>S</i>)-2-Benzyl-3-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyloxy)butanolide
_journal_coeditor_code           VM2019
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o704
_journal_paper_doi               10.1107/S1600536810006628
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H30 O12'
_chemical_formula_moiety         'C25 H30 O12'
_chemical_formula_sum            'C25 H30 O12'
_chemical_formula_weight         522.49
_chemical_name_systematic
;
(2<i>R</i>,3<i>S</i>)-2-Benzyl-3-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-D-
glucopyranosyloxy)butanolide
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6142(2)
_cell_length_b                   11.0984(2)
_cell_length_c                   22.9714(3)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      65.65
_cell_measurement_theta_min      3.98
_cell_volume                     2706.05(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'mac dip 2030b'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7246
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.218
_refine_ls_abs_structure_details 'Flack (1983), 1417 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.5803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4015
_reflns_number_total             4102
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2019.cif
_cod_data_source_block           I
_cod_database_code               2225397
_cod_database_fobs_code          2225397