Nine new dihydro-β-agarofuran sesquiterpene polyesters from the leaves of Tripterygium wilfordii
Zhou, Le; Bai, Ming; He, Qing-Jun; Hou, Zi-Lin; Lu, Li-Wei; Wang, Jie; Huang, Xiao-Xiao; Lin, Bin; Song, Shao-Jiang; New Journal of Chemistry 46 (2022) 2423–2430; doi:10.1039/D1NJ03800A

data_7061187
_publ_section_title
;
 Nine new dihydro-\b-agarofuran sesquiterpene polyesters from the leaves
 of Tripterygium wilfordii
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2423
_journal_page_last               2430
_journal_paper_doi               10.1039/D1NJ03800A
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H38 O13'
_chemical_formula_weight         606.60
_chemical_name_common            HQT3
_chemical_name_systematic        'Tripterester C'
_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
_audit_block_doi                 10.5517/ccdc.csd.cc248ntx
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.893(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4740(7)
_cell_length_b                   14.0726(10)
_cell_length_c                   11.5916(8)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    229.(2)
_cell_measurement_theta_max      68.64
_cell_measurement_theta_min      3.93
_cell_volume                     1500.23(19)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      229.(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  mulilayer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11405
_diffrn_reflns_theta_full        68.81
_diffrn_reflns_theta_max         68.81
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'Ius 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'colorless crystals'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details
;

Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0506P)^2^+0.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                5020
_reflns_number_total             5291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03800a2.cif
_cod_data_source_block           HQT3
_cod_depositor_comments          'Adding full bibliography for 7061187.cif.'
_cod_database_code               7061187
_shelx_res_checksum              78848