Crystallography Open Database

Information card for entry 1562540

Preview

Coordinates	1562540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O2
Calculated formula	C20 H28 O2
SMILES	Oc1cc2C(=O)C[C@@H]3[C@](c2cc1C(C)C)(C)CCCC3(C)C
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	14.195 ± 0.0011 Å
b	8.5829 ± 0.0004 Å
c	15.3489 ± 0.001 Å
α	90°
β	108.801 ± 0.008°
γ	90°
Cell volume	1770.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0703
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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.	1562540.cif
265156	2021-05-13	cif/ Adding structures of 1562540 via cif-deposit CGI script.	1562540.cif