Heptaketides from the endophytic fungus Pleosporales sp. F46 and their antifungal and cytotoxic activities
Li, Gang; Xu, Ke; Chen, Wen-Qi; Guo, Zhi-Hao; Liu, Yu-Tong; Qiao, Ya-Nan; Sun, Yong; Sun, Gang; Peng, Xiao-Ping; Lou, Hong-Xiang; RSC Advances 9 (2019) 12913–; doi:10.1039/C9RA01956A

data_7232671
_publ_section_title
;
 Heptaketides from the endophytic fungus Pleosporales sp. F46 and their
 antifungal and cytotoxic activities
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              12913
_journal_paper_doi               10.1039/C9RA01956A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C14 H16 O5'
_chemical_formula_weight         264.27
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-24 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6371(4)
_cell_length_b                   11.5399(5)
_cell_length_c                   11.7536(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1307.13(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3617
_diffrn_reflns_av_unetI/netI     0.2108
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.372
_diffrn_reflns_theta_min         5.372
_exptl_absorpt_coefficient_mu    0.853
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             560
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0852
_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^)+(0.1217P)^2^+0.3742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2002
_reflns_number_total             2389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01956a2.cif
_cod_data_source_block           cu_20170902_0m_a
_cod_database_code               7232671
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16171