Bioassay- and Chemistry-Guided Isolation of Scalemic Caged Prenylxanthones from the Leaves of Garcinia bracteata
Niu, Sheng-Li; Li, Da-Hong; Li, Xin-Yu; Wang, Yue-Tong; Li, Sheng-Ge; Bai, Jiao; Pei, Yue-Hu; Jing, Yong-Kui; Li, Zhan-Lin; Hua, Hui-Ming; Journal of Natural Products  (2018) –; doi:10.1021/acs.jnatprod.7b00454

data_1549093
_publ_section_title
;
 Bioassay- and Chemistry-Guided Isolation of Scalemic Caged
 Prenylxanthones from the Leaves of Garcinia bracteata
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.7b00454
_journal_year                    2018
_chemical_formula_sum            'C30 H38 O7'
_chemical_formula_weight         510.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.276(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.317(5)
_cell_length_b                   8.341(5)
_cell_length_c                   22.569(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2667.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9918
_diffrn_reflns_theta_full        22.09
_diffrn_reflns_theta_max         22.09
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     785
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                1433
_reflns_number_total             3310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np7b00454_si_004.cif
_cod_data_source_block           mm
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1549093