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_7156557
_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         'C27 H38 O9'
_chemical_formula_sum            'C27 H38 O9'
_chemical_formula_weight         506.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-27 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4298(6)
_cell_length_b                   14.3863(8)
_cell_length_c                   15.3115(8)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.20
_cell_measurement_theta_min      3.87
_cell_volume                     2517.7(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14247
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.255
_diffrn_reflns_theta_min         4.217
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          1.800
_exptl_crystal_size_mid          1.500
_exptl_crystal_size_min          0.700
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.3712
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_coef       0.0073(7)
_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   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0550P)^2^+0.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                4517
_reflns_number_total             4526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob02741b2.cif
_cod_data_source_block           cu_zyh_qcx714_0m
_cod_depositor_comments
'Adding full bibliography for 7156557--7156559.cif.'
_cod_database_code               7156557
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.596
_shelx_res_checksum              3442