Cyathane Diterpenes from Cultures of the Bird's Nest Fungus Cyathus hookeri and Their Neurotrophic and Anti-neuroinflammatory Activities.
Tang, Dan; Xu, Yuan-Zhen; Wang, Wei-Wei; Yang, Zhi; Liu, Bo; Stadler, Marc; Liu, Ling-Li; Gao, Jin-Ming; Journal of natural products 82 (2019) 1599–; doi:10.1021/acs.jnatprod.9b00091

data_1552668
_publ_section_title
;
 Cyathane Diterpenes from Cultures of the Bird's Nest Fungus Cyathus
 hookeri and Their Neurotrophic and Anti-neuroinflammatory Activities.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1599
_journal_paper_doi               10.1021/acs.jnatprod.9b00091
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H38 O5'
_chemical_formula_sum            'C24 H38 O5'
_chemical_formula_weight         406.56
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.198(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.684(3)
_cell_length_b                   7.892(2)
_cell_length_c                   15.352(4)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      37.06
_cell_volume                     1168.5(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5587
_diffrn_reflns_theta_full        68.44
_diffrn_reflns_theta_max         68.44
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1658 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.4989.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.794
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.1707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3812
_refine_ls_wR_factor_ref         0.3915
_reflns_number_gt                2941
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np9b00091_si_002.cif
_cod_data_source_block           cu_20180918lll_cya11_0m_a
_cod_depositor_comments
;

2025-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H N O'
_cod_original_formula_weight         43.03
_cod_original_formula_moiety         '0.09(C24 H38 O5)'
_cod_original_formula_units_Z            23
_cod_database_code               1552668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C8(H8), C6(H6), C22(H22), C3(H3A), C2(H2), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C19(H19A,H19B), C13(H13A,H13B), C21(H21A,H21B)
2.c Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C4(H4A,H4B,
 H4C), C1(H1A,H1B,H1C), C24(H24A,H24B,H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'