Dihydroagarofuran sesquiterpenoid derivatives from the leaves of Tripterygium wilfordii with potential neuroprotective effects against H2O2-induced SH-SY5Y cell injuries
Dong, Shu-Hui; Bai, Ming; Hou, Zi-Lin; Zhou, Wei-Yu; Yao, Guo-Dong; Lin, Bin; Huang, Xiao-Xiao; Song, Shao-Jiang; New Journal of Chemistry 44 (2020) 10258–10265; doi:10.1039/D0NJ00703J

data_7059634
_publ_section_title
;
 Dihydroagarofuran sesquiterpenoid derivatives from the leaves of
 Tripterygium wilfordii with potential neuroprotective effects against
 H2O2-induced SH-SY5Y cell injuries
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10258
_journal_page_last               10265
_journal_paper_doi               10.1039/D0NJ00703J
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H40 O13'
_chemical_formula_weight         608.62
_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   mixed
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9583(5)
_cell_length_b                   18.5150(9)
_cell_length_c                   9.0555(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    210.(2)
_cell_measurement_theta_max      56.3312
_cell_measurement_theta_min      4.2950
_cell_volume                     1501.48(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      210.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23576
_diffrn_reflns_theta_full        57.00
_diffrn_reflns_theta_max         57.00
_diffrn_reflns_theta_min         4.29
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.445
_refine_ls_abs_structure_details
;

Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_coef       0.0048(10)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.3742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                5138
_reflns_number_total             6118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00703j2.cif
_cod_data_source_block           SYYK_OLD6
_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 

 Adding full bibliography for 7059634.cif.

 Adding full bibliography for 7059634.cif.
;
_cod_database_code               7059634
_shelx_res_checksum              47705