Crystallography Open Database

Information card for entry 1562542

Preview

Coordinates	1562542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O6
Calculated formula	C21 H32 O6
SMILES	C1CCC([C@@H]2[C@H](O)Oc3c(c(C=O)c(c(c3O)C(C)C)O)[C@@]12C)(C)C.CO
Title of publication	Structurally Diverse Diterpenoids from the Roots of <i>Salvia deserta</i> Based on Nine Different Skeletal Types.
Authors of publication	Kadir, Abdukriem; Zheng, Guijuan; Zheng, Xiaofeng; Jin, Pengfei; Maiwulanjiang, Maitinuer; Gao, Biao; Aisa, Haji Akber; Yao, Guangmin
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	5
Pages of publication	1442 - 1452
a	9.8531 ± 0.0002 Å
b	10.0264 ± 0.0001 Å
c	11.2177 ± 0.0002 Å
α	96.693 ± 0.001°
β	102.932 ± 0.002°
γ	106.655 ± 0.002°
Cell volume	1015.23 ± 0.03 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265755 (current)	2021-06-04	cif/ Updating files of 1562538, 1562539, 1562540, 1562541, 1562542, 1562543 Original log message: Adding full bibliography for 1562538--1562543.cif.	1562542.cif
265158	2021-05-13	cif/ Adding structures of 1562542 via cif-deposit CGI script.	1562542.cif