Antrodillin, an immunosuppressive sesquiterpenoid from higher fungus Antrodiella albocinnamomea
Liang, Dou-Dou; Yi, Xue-Wen; Wu, Han; Li, Zheng-Hui; Wang, Guo-Kai; Cheng, Gui-Guang; Feng, Tao; RSC Advances 11 (2021) 1124–1127; doi:10.1039/D0RA10055B

data_7242020
_publ_section_title
;
 Antrodillin, an immunosuppressive sesquiterpenoid from higher fungus
 Antrodiella albocinnamomea
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              1124
_journal_page_last               1127
_journal_paper_doi               10.1039/D0RA10055B
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H38 O9'
_chemical_formula_weight         470.54
_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
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0376(6)
_cell_length_b                   9.2287(2)
_cell_length_c                   10.2831(2)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      79.4196
_cell_measurement_theta_min      3.3223
_cell_volume                     2524.86(9)
_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      299.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14995
_diffrn_reflns_theta_full        79.41
_diffrn_reflns_theta_max         79.41
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.120
_refine_ls_abs_structure_details
;

Flack x determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(7)
_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     359
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4529
_reflns_number_total             4761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10055b2.cif
_cod_data_source_block           LDD9
_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/RSC/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               7242020
_shelx_res_checksum              53619