Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the Sea-Anemone-Derived Endozoic Fungus <i>Talaromyces scorteus</i> AS-242.
Meng, Ling-Hong; Li, Xiao-Ming; Zhang, Fan-Zhong; Wang, Ya-Nan; Wang, Bin-Gui; Journal of natural products 83 (2020) 2528–2536; doi:10.1021/acs.jnatprod.0c00628

data_1558881
_publ_section_title
;
 Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the
 Sea-Anemone-Derived Endozoic Fungus <i>Talaromyces scorteus</i> AS-242.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2528
_journal_page_last               2536
_journal_paper_doi               10.1021/acs.jnatprod.0c00628
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H31 Cl O5'
_chemical_formula_sum            'C20 H31 Cl O5'
_chemical_formula_weight         386.90
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6170(2)
_cell_length_b                   11.8104(3)
_cell_length_c                   22.6071(6)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.91
_cell_volume                     2033.73(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33394
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.207
_diffrn_reflns_theta_min         4.223
_exptl_absorpt_coefficient_mu    1.884
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6306
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0868P)^2^+0.2611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3500
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c00628_si_002.cif
_cod_data_source_block           ta
_cod_depositor_comments
'Adding full bibliography for 1558879--1558884.cif.'
_cod_database_code               1558881
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              81295
_shelx_hkl_checksum              6297