Asperones A‒E, five dimeric polyketides with new carbon skeletons from the fungus Aspergillus sp. AWG 1‒15
Yin, Guo-Ping; Wu, Ya-Rong; Han, Chao; Wang, Xiao-Bing; Gao, Hong-Liang; Yin, Yong; Kong, Ling-Yi; Yang, Ming-Hua; Organic Chemistry Frontiers 5 (2018) 2432–; doi:10.1039/C8QO00070K

data_1554254
_publ_section_title
;
 Asperones A--E, five dimeric polyketides with new carbon skeletons from
 the fungus Aspergillus sp. AWG 1--15
;
_journal_issue                   16
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2432
_journal_paper_doi               10.1039/C8QO00070K
_journal_volume                  5
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C28 H36 O8'
_chemical_formula_weight         500.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-07 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.119(3)
_cell_angle_beta                 91.053(3)
_cell_angle_gamma                90.157(3)
_cell_formula_units_Z            8
_cell_length_a                   13.9860(8)
_cell_length_b                   14.0190(8)
_cell_length_c                   28.0285(13)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      110.448
_cell_measurement_theta_min      6.321
_cell_volume                     5439.5(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.952
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43801
_diffrn_reflns_point_group_measured_fraction_full 0.611
_diffrn_reflns_point_group_measured_fraction_max 0.627
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
; 
 Flack x determined using 2092 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2665
_refine_ls_number_reflns         24086
_refine_ls_number_restraints     763
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006
_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          0.2928
_refine_ls_wR_factor_ref         0.3537
_reflns_Friedel_coverage         0.317
_reflns_Friedel_fraction_full    0.294
_reflns_Friedel_fraction_max     0.302
_reflns_number_gt                13884
_reflns_number_total             24086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00070k2.cif
_cod_data_source_block           cu_dm17260_0m
_cod_database_code               1554254
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.911
_shelxl_version_number           2013-4
_shelx_res_checksum              5431
_shelx_hkl_checksum              46929