Dihydromyricetin hexaacetate
Li, Wei; Bhadbhade, Mohan; Hook, James; Zhao, Jian; Acta Crystallographica Section E 66 (2010) o2627–; doi:10.1107/S1600536810037578

data_2227499
_publ_section_title
;
 Dihydromyricetin hexaacetate
;
_journal_coeditor_code           HB5603
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2627
_journal_paper_doi               10.1107/S1600536810037578
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H24 O14'
_chemical_formula_moiety         'C27 H24 O14'
_chemical_formula_sum            'C27 H24 O14'
_chemical_formula_weight         572.46
_chemical_melting_point_gt       436
_chemical_melting_point_lt       440
_chemical_name_common
;
(2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy-2-(3,4,5-
triacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one or
dihydromyricetin hexaacetate
;
_chemical_name_systematic
;
2,3-diacetoxy-5-[(2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy-
4-oxochromen-2-yl]phenyl acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.8890(10)
_cell_angle_beta                 97.6000(10)
_cell_angle_gamma                109.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7979(2)
_cell_length_b                   11.6652(3)
_cell_length_c                   16.2083(4)
_cell_measurement_reflns_used    7407
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.441
_cell_measurement_theta_min      2.454
_cell_volume                     1359.97(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16120
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.320
_refine_ls_extinction_coef       0.0070(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0452P)^2^+0.5506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4761
_reflns_number_total             5856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5603.cif
_cod_data_source_block           I
_cod_database_code               2227499
_cod_database_fobs_code          2227499