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_1557854
_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 ad
_chemical_formula_sum            'C15 H18 O3'
_chemical_formula_weight         246.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 111.841(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2260(19)
_cell_length_b                   5.4934(5)
_cell_length_c                   14.4457(17)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      78.3766
_cell_measurement_theta_min      3.2960
_cell_volume                     1268.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25928
_diffrn_reflns_theta_full        79.27
_diffrn_reflns_theta_max         79.27
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details
;

Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(18)
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0606P)^2^+0.8158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2455
_reflns_number_total             2699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b01177_si_001.cif
_cod_data_source_block           lml761
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_database_code               1557854
_shelx_res_checksum              26820
_shelx_hkl_checksum              66830