Crystallography Open Database

Information card for entry 1516023

Preview

Coordinates	1516023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H60 O10
Calculated formula	C32 H50 O10
SMILES	O[C@H]1CC[C@]2([C@H]([C@@]1(C)CO)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@]1(O)C(=O)O[C@@H](C1)[C@H](O)C(O)(C)C)C)C)C.OC.OC.O
Title of publication	Dammarane-Type Triterpenoids from Gentianella azurea.
Authors of publication	Huang, Yu-Jie; Lu, Hui; Yu, Xue-Li; Zhang, Shu-Wei; Wang, Wen-Qiong; Fen, Lin-Yin; Xuan, Li-Jiang
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	5
Pages of publication	1201
a	11.2093 ± 0.0003 Å
b	38.8302 ± 0.0009 Å
c	7.2838 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3170.34 ± 0.14 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2311
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516023.cif
115842	2014-06-05	cif/ Updating files of 1516020, 1516021, 1516022, 1516023, 1516024 Original log message: Adding full bibliography for 1516020--1516024.cif.	1516023.cif
113245	2014-05-09	cif/ Adding structures of 1516023 via cif-deposit CGI script.	1516023.cif