Bialternacins A-F, Aromatic Polyketide Dimers from an Endophytic Alternaria sp.
Yang, Cheng Long; Wu, Hui Min; Liu, Cheng Li; Zhang, Xuan; Guo, Zhi Kai; Chen, Yu; Liu, Fang; Liang, Yong; Jiao, Rui Hua; Tan, Ren Xiang; Ge, Hui Ming; Journal of natural products 82 (2019) 792–797; doi:10.1021/acs.jnatprod.8b00705

data_1552635
_publ_section_title
;
 Bialternacins A-F, Aromatic Polyketide Dimers from an Endophytic
 Alternaria sp.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              792
_journal_page_last               797
_journal_paper_doi               10.1021/acs.jnatprod.8b00705
_journal_volume                  82
_journal_year                    2019
_chemical_formula_sum            'C30 H22 O11'
_chemical_formula_weight         558.47
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                78.022(3)
_cell_angle_beta                 86.311(3)
_cell_angle_gamma                79.060(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5566(5)
_cell_length_b                   11.1116(6)
_cell_length_c                   13.2868(7)
_cell_measurement_reflns_used    4372
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.63
_cell_measurement_theta_min      3.40
_cell_volume                     1354.65(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7293
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        64.989
_diffrn_reflns_theta_max         64.989
_diffrn_reflns_theta_min         3.401
_exptl_absorpt_coefficient_mu    0.894
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description
;
;
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+1.4922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3760
_reflns_number_total             4444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00705_si_003.cif
_cod_data_source_block           cu_20170901trx558_0m_a_sq
_cod_database_code               1552635
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              94359
_shelx_hkl_checksum              2071
_shelx_fab_checksum              90561