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_7232669
_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            'C15 H20 O6'
_chemical_formula_weight         296.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3125(2)
_cell_length_b                   7.9672(3)
_cell_length_c                   16.2923(7)
_cell_measurement_temperature    296(2)
_cell_volume                     685.00(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5212
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        57.890
_diffrn_reflns_theta_max         57.890
_diffrn_reflns_theta_min         2.730
_exptl_absorpt_coefficient_mu    0.930
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             316
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0544
_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^)+(0.1039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                1742
_reflns_number_total             1831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01956a2.cif
_cod_data_source_block           cu_20180707_0m_a
_cod_database_code               7232669
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41234