Antimicrobial polyketides and sesquiterpene lactones from the deep-sea cold-seep-derived fungus <i>Talaromyces minioluteus</i> CS-113 triggered by the histone deacetylase inhibitor SAHA.
Yang, Sui-Qun; Song, Qi; Li, Xiao-Ming; Li, Xin; Li, Hong-Lei; Meng, Ling-Hong; Wang, Bin-Gui; Organic & biomolecular chemistry 21 (2023) 2575–2585; doi:10.1039/d3ob00058c

data_7159211
_publ_section_title
;
 Antimicrobial polyketides and sesquiterpene lactones from the deep-sea
 cold-seep-derived fungus <i>Talaromyces minioluteus</i> CS-113 triggered
 by the histone deacetylase inhibitor SAHA.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2575
_journal_page_last               2585
_journal_paper_doi               10.1039/d3ob00058c
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_compound_source        ????
_chemical_formula_moiety         'C18 H22 O10 '
_chemical_formula_sum            'C18 H22 O10'
_chemical_formula_weight         398.12
_chemical_name_common            'glucominiotone A'
_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-2018/3
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                80.825(9)
_cell_angle_beta                 87.600(11)
_cell_angle_gamma                76.487(14)
_cell_formula_units_Z            2
_cell_length_a                   7.0036(14)
_cell_length_b                   9.714(2)
_cell_length_c                   16.460(3)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      2.72
_cell_volume                     1074.9(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13426
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.276
_diffrn_reflns_theta_min         2.719
_exptl_absorpt_coefficient_mu    0.869
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ??'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6452
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7073
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+0.2724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.809
_reflns_number_gt                6263
_reflns_number_total             7073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00058c2.cif
_cod_data_source_block           113-50
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7159211--7159213.cif.
;
_cod_database_code               7159211
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              38118
_shelx_fab_checksum              65086