Ophiobolin Sesterterpenoids and Farnesylated Phthalide Derivatives from the Deep Sea Cold-Seep-Derived Fungus <i>Aspergillus insuetus</i> SD-512.
Chi, Lu-Ping; Li, Xiao-Ming; Wan, Yu-Peng; Li, Xin; Wang, Bin-Gui; Journal of natural products 83 (2020) 3652–3660; doi:10.1021/acs.jnatprod.0c00860

data_1559804
_publ_section_title
;
 Ophiobolin Sesterterpenoids and Farnesylated Phthalide Derivatives from
 the Deep Sea Cold-Seep-Derived Fungus <i>Aspergillus insuetus</i> SD-512.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              3652
_journal_page_last               3660
_journal_paper_doi               10.1021/acs.jnatprod.0c00860
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H37 Cl3 O2'
_chemical_formula_weight         487.90
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.553(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8235(17)
_cell_length_b                   10.926(2)
_cell_length_c                   11.4404(13)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.6400
_cell_measurement_theta_min      3.7810
_cell_volume                     1348.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4646
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        65.964
_diffrn_reflns_theta_max         65.964
_diffrn_reflns_theta_min         3.876
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.6109
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       cube
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1155
_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^)+(0.0976P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.3274
_reflns_Friedel_coverage         0.422
_reflns_Friedel_fraction_full    0.467
_reflns_Friedel_fraction_max     0.467
_reflns_number_gt                1227
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c00860_si_004.cif
_cod_data_source_block           190720a
_cod_depositor_comments
'Adding full bibliography for 1559804--1559806.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559804
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.500
_shelx_estimated_absorpt_t_max   0.611
_shelx_res_checksum              88232
_shelx_hkl_checksum              53439