Crystallography Open Database

Information card for entry 1513355

Preview

Coordinates	1513355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 O5
Calculated formula	C22 H34 O5
SMILES	O([C@@]1(CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CCC[C@@H](C(=O)CC1)C)C)C(=O)C
Title of publication	Cembrane-Type Diterpenoids from the Chinese Liverworts Chandonanthus hirtellus and C. birmensis.
Authors of publication	Li, Rui-Juan; Lin, Zhao-Min; Kang, Ya-Qi; Guo, Yan-Xia; Lv, Xin; Zhou, Jin-Chuan; Wang, Song; Lou, Hong-Xiang
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	2
Pages of publication	339 - 345
a	11.7016 ± 0.0005 Å
b	13.6677 ± 0.0006 Å
c	13.7418 ± 0.0006 Å
α	90°
β	108.591 ± 0.001°
γ	90°
Cell volume	2083.1 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0485
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1513355.cif
104230	2014-03-10	cif/ Adding structures of 1513355 via cif-deposit CGI script.	1513355.cif