Antimicrobial sesterterpenoids with a unique 5/8/6/5 tetracyclic carbon-ring-system and diepoxide polyketides from a deep sea-sediment-sourced fungus <i>Chaetomium globosum</i> SD-347.
Li, Xiao-Dong; Li, Xiao-Ming; Wang, Bin-Gui; Li, Xin; Organic & biomolecular chemistry 22 (2024) 3979–3985; doi:10.1039/d4ob00449c

data_7159927
_publ_section_title
;
 Antimicrobial sesterterpenoids with a unique 5/8/6/5 tetracyclic
 carbon-ring-system and diepoxide polyketides from a deep
 sea-sediment-sourced fungus <i>Chaetomium globosum</i> SD-347.
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3979
_journal_page_last               3985
_journal_paper_doi               10.1039/d4ob00449c
_journal_volume                  22
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H42 O3'
_chemical_formula_sum            'C25 H42 O3'
_chemical_formula_weight         390.58
_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
;
2019-12-10 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.790(2)
_cell_angle_beta                 89.802(2)
_cell_angle_gamma                73.896(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9393(3)
_cell_length_b                   12.0041(5)
_cell_length_c                   12.3904(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.84
_cell_volume                     1132.65(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14451
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.364
_diffrn_reflns_theta_min         3.839
_exptl_absorpt_coefficient_mu    0.563
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5901
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 2603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2412
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                6571
_reflns_number_total             7466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob00449c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7159925--7159927.cif.'
_cod_database_code               7159927
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              38165