New 3,5-dimethylorsellinic acid-based meroterpenoids with BACE1 and AchE inhibitory activities from Aspergillus terreus.
Qi, Changxing; Qiao, Yuben; Gao, Weixi; Liu, Mengting; Zhou, Qun; Chen, Chunmei; Lai, Yongji; Xue, Yongbo; Zhang, Jinwen; Li, Dongyan; Wang, Jianping; Zhu, Hucheng; Hu, Zhengxi; Zhou, Yuan; Zhang, Yonghui; Organic & biomolecular chemistry 16 (2018) 9046–9052; doi:10.1039/c8ob02741b

data_7156559
_publ_section_title
;
 New 3,5-dimethylorsellinic acid-based meroterpenoids with BACE1 and AchE
 inhibitory activities from Aspergillus terreus.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9046
_journal_page_last               9052
_journal_paper_doi               10.1039/c8ob02741b
_journal_volume                  16
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H38 O10'
_chemical_formula_sum            'C29 H38 O10'
_chemical_formula_weight         546.59
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.58
_cell_angle_beta                 73.43
_cell_angle_gamma                87.86
_cell_formula_units_Z            1
_cell_length_a                   7.84890(10)
_cell_length_b                   7.85050(10)
_cell_length_c                   11.6784(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.09
_cell_measurement_theta_min      4.10
_cell_volume                     664.309(17)
_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 0.950
_diffrn_measured_fraction_theta_max 0.933
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10823
_diffrn_reflns_point_group_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.082
_diffrn_reflns_theta_min         4.098
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.950
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.4683
_exptl_transmission_factor_min   0.2868
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_extinction_coef       0.061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0534P)^2^+0.0934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.641
_reflns_Friedel_fraction_max     0.616
_reflns_number_gt                3918
_reflns_number_total             3922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob02741b2.cif
_cod_data_source_block           cu_zyh_qyb5521_0m
_cod_depositor_comments
'Adding full bibliography for 7156557--7156559.cif.'
_cod_original_cell_volume        664.293(17)
_cod_database_code               7156559
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.498
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              54472