BACE1 Inhibitory Meroterpenoids from Aspergillus terreus.
Qi, Changxing; Liu, Mengting; Zhou, Qun; Gao, Weixi; Chen, Chunmei; Lai, Yongji; Hu, Zhengxi; Xue, Yongbo; Zhang, Jinwen; Li, Dongyan; Li, Xiao-Nian; Zhang, Qing; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui; Journal of natural products 81 (2018) 1937–1945; doi:10.1021/acs.jnatprod.7b01050

data_1553350
_publ_section_title
;
 BACE1 Inhibitory Meroterpenoids from Aspergillus terreus.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1937
_journal_page_last               1945
_journal_paper_doi               10.1021/acs.jnatprod.7b01050
_journal_volume                  81
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H34 O7'
_chemical_formula_sum            'C26 H34 O7'
_chemical_formula_weight         458.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.666(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2390(16)
_cell_length_b                   8.3534(10)
_cell_length_c                   23.758(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.61
_cell_measurement_theta_min      3.75
_cell_volume                     2407.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19018
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.424
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5421
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Flack x determined using 1615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.19(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.617
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.622
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.1406
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3854
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_full    0.668
_reflns_Friedel_fraction_max     0.658
_reflns_number_gt                5772
_reflns_number_total             7134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b01050_si_006.cif
_cod_data_source_block           cu_zyh_qcx433_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1553350
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              74150
_shelx_hkl_checksum              1668