Polyesterified Sesquiterpenoids from the Seeds of <i>Celastrus paniculatus</i> as Lifespan-Extending Agents for the Nematode <i>Caenorhabditis elegans</i>.
Fu, Yifan; Zhao, Weimin; Journal of natural products 83 (2020) 505–515; doi:10.1021/acs.jnatprod.9b01199

data_1557272
_publ_section_title
;
 Polyesterified Sesquiterpenoids from the Seeds of <i>Celastrus
 paniculatus</i> as Lifespan-Extending Agents for the Nematode
 <i>Caenorhabditis elegans</i>.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              505
_journal_page_last               515
_journal_paper_doi               10.1021/acs.jnatprod.9b01199
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C35 H40 O12'
_chemical_formula_sum            'C35 H40 O12'
_chemical_formula_weight         652.67
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                100.1590(10)
_cell_angle_beta                 99.8180(10)
_cell_angle_gamma                90.9320(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5050(3)
_cell_length_b                   9.1711(4)
_cell_length_c                   10.7701(4)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.364
_cell_measurement_theta_min      7.045
_cell_volume                     813.86(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19295
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.434
_diffrn_reflns_theta_min         7.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1302 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.8122. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 2824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0592P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                6152
_reflns_number_total             6196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b01199_si_002.cif
_cod_data_source_block           22019164_0m
_cod_depositor_comments          'Adding full bibliography for 1557272.cif.'
_cod_database_code               1557272
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.857
_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
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C8(H8), C1(H1), C7(H7), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C34(H34), C27(H27), C31(H31), C36(H36), C28(H28),
 C30(H30), C35(H35), C29(H29)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'