Sesquiterpenoids from Cultures of the Basidiomycetes <i>Irpex lacteus</i>.
Wang, Meng; Du, Jiao-Xian; Hui-Xiang, Yang; Dai, Quan; Liu, Ya-Pei; He, Juan; Wang, Yi; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai; Journal of natural products  (2020) –; doi:10.1021/acs.jnatprod.9b01177

data_1557855
_publ_section_title
;
 Sesquiterpenoids from Cultures of the Basidiomycetes <i>Irpex
 lacteus</i>.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.9b01177
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.31
_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
_cell_angle_alpha                90
_cell_angle_beta                 103.7600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6612(4)
_cell_length_b                   11.0697(6)
_cell_length_c                   9.6314(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      4.73
_cell_volume                     689.81(7)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17725
_diffrn_reflns_theta_full        79.40
_diffrn_reflns_theta_max         79.40
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.198
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0422P)^2^+0.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2891
_reflns_number_total             2917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b01177_si_004.cif
_cod_data_source_block           LWL116
_cod_database_code               1557855
_shelx_res_checksum              76890
_shelx_hkl_checksum              29357