Crystallography Open Database

Information card for entry 7061187

Preview

Coordinates	7061187.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HQT3
Chemical name	Tripterester C
Formula	C30 H38 O13
Calculated formula	C30 H38 O13
SMILES	O(C(=O)c1ccccc1)[C@@H]1[C@@]2([C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@](O)([C@@]32OC([C@H]([C@@H]1OC(=O)C)[C@H]3O)(C)C)C)COC(=O)C
Title of publication	Nine new dihydro-β-agarofuran sesquiterpene polyesters from the leaves of Tripterygium wilfordii
Authors of publication	Zhou, Le; Bai, Ming; He, Qing-Jun; Hou, Zi-Lin; Lu, Li-Wei; Wang, Jie; Huang, Xiao-Xiao; Lin, Bin; Song, Shao-Jiang
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	5
Pages of publication	2423 - 2430
a	9.474 ± 0.0007 Å
b	14.0726 ± 0.001 Å
c	11.5916 ± 0.0008 Å
α	90°
β	103.893 ± 0.005°
γ	90°
Cell volume	1500.23 ± 0.19 Å³
Cell temperature	229 ± 2 K
Ambient diffraction temperature	229 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272714 (current)	2022-02-04	cif/ Updating files of 7061187 Original log message: Adding full bibliography for 7061187.cif.	7061187.cif
271999	2022-01-12	cif/ Adding structures of 7061187 via cif-deposit CGI script.	7061187.cif