Antibacterial Dimeric Acylphloroglucinols from Hypericum japonicum.
Li, Yan-Ping; Hu, Kun; Yang, Xing-Wei; Xu, Gang; Journal of natural products 81 (2018) 1098–1102; doi:10.1021/acs.jnatprod.8b00017

data_1553356
_publ_section_title
;
 Antibacterial Dimeric Acylphloroglucinols from Hypericum japonicum.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              1098
_journal_page_last               1102
_journal_paper_doi               10.1021/acs.jnatprod.8b00017
_journal_volume                  81
_journal_year                    2018
_chemical_formula_sum            'C34 H48 O10'
_chemical_formula_weight         616.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.4420(10)
_cell_angle_beta                 76.0430(10)
_cell_angle_gamma                85.2500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8858(2)
_cell_length_b                   12.0145(2)
_cell_length_c                   14.3049(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1643.12(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20606
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.218
_diffrn_reflns_theta_min         3.183
_exptl_absorpt_coefficient_mu    0.746
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             664
_exptl_crystal_size_max          1.160
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+1.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5647
_reflns_number_total             5796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00017_si_002.cif
_cod_data_source_block           cu_rxj27_0m
_cod_database_code               1553356
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              53090
_shelx_hkl_checksum              67785