5-{(2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4-Dihydroxy-6-hydroxymethyl-3-[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-3,4,5-trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one monohydrate
Chen, Yuzhen; Wang, Airong; Gao, Haiyan; Niu, Shengyang; Acta Crystallographica Section E 64 (2008) o1901–; doi:10.1107/S1600536808027839

data_2219501
_publ_section_title
;5-{(2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4-Dihydroxy-6-hydroxymethyl-3-[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-3,4,5-trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
 monohydrate
;
_journal_coeditor_code           BT2776
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1901
_journal_paper_doi               10.1107/S1600536808027839
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H30 O14 , H2 O'
_chemical_formula_moiety         'C27 H30 O14 , H2 O'
_chemical_formula_sum            'C27 H32 O15'
_chemical_formula_weight         596.53
_chemical_name_systematic
;5-{(2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4-Dihydroxy-6-
hydroxymethyl-3-[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-3,4,5-
trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy-
2-(4-hydroxyphenyl)chromen-4-one
 monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2392(14)
_cell_length_b                   9.832(2)
_cell_length_c                   36.782(7)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.110
_cell_measurement_theta_min      2.144
_cell_volume                     2618.0(9)
_computing_cell_refinement       'Crystalclear (Rigaku/MSC, 2005)'
_computing_data_collection       'Crystalclear (Rigaku/MSC, 2005)'
_computing_data_reduction        'Crystalclear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20457
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_details 'None, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0614P)^2^+0.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2875
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2776.cif
_cod_data_source_block           I
_cod_original_cell_volume        2618.1(9)
_cod_database_code               2219501
_cod_database_fobs_code          2219501