Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the Endophytic Fungus Phomopsis sp. TJ507A.
Xie, Shuangshuang; Wu, Ye; Qiao, Yuben; Guo, Yi; Wang, Jianping; Hu, Zhengxi; Zhang, Qing; Li, Xiaonian; Huang, Jinfeng; Zhou, Qun; Luo, Zengwei; Liu, Junjun; Zhu, Hucheng; Xue, Yongbo; Zhang, Yonghui; Journal of natural products 81 (2018) 1311–1320; doi:10.1021/acs.jnatprod.7b00889

data_1553323
_publ_section_title
;
 Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the
 Endophytic Fungus Phomopsis sp. TJ507A.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1311
_journal_page_last               1320
_journal_paper_doi               10.1021/acs.jnatprod.7b00889
_journal_volume                  81
_journal_year                    2018
_chemical_formula_moiety         'C16 H24 O3'
_chemical_formula_sum            'C16 H24 O3'
_chemical_formula_weight         264.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.107(4)
_cell_angle_beta                 85.312(6)
_cell_angle_gamma                82.044(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7757(12)
_cell_length_b                   9.1560(12)
_cell_length_c                   9.8895(13)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.18
_cell_measurement_theta_min      4.68
_cell_volume                     752.29(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.891
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8340
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.345
_diffrn_reflns_theta_min         5.085
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7532
_exptl_transmission_factor_min   0.4181
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      2.200
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.1889
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4334
_refine_ls_wR_factor_ref         0.4464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2251
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b00889_si_004.cif
_cod_data_source_block           cu_zyh_wy351510_0m
_cod_database_code               1553323
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              19895
_shelx_hkl_checksum              69014