(2<i>S</i>*,3<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-3,4,5-Trihydroxy-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl benzoate
He, Xiang-Jiu; Lobkovsky, Emil; Liu, Rui-Hai; Acta Crystallographica Section E 62 (2006) o471–o472; doi:10.1107/S1600536805043114

data_2208126
_publ_section_title
;(2<i>S</i>*,3<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-3,4,5-Trihydroxy-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl
 benzoate
;
_journal_coeditor_code           LH6594
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o471
_journal_page_last               o472
_journal_paper_doi               10.1107/S1600536805043114
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H16 O7'
_chemical_formula_moiety         'C13 H16 O7'
_chemical_formula_sum            'C13 H16 O7'
_chemical_formula_weight         284.26
_chemical_name_common
;
benzoic acid \b-D-Glucopyranoside
;
_chemical_name_systematic
;
(2S,3S,4R,5R)-3,4,5-Trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl
benzoate
;
_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                   5.8022(2)
_cell_length_b                   7.6865(3)
_cell_length_c                   28.3221(12)
_cell_measurement_reflns_used    8636
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.7
_cell_volume                     1263.13(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 APEX-II'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            15473
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3448
_reflns_number_total             3768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6594.cif
_cod_data_source_block           I
_cod_database_code               2208126
_cod_database_fobs_code          2208126