Crystallography Open Database

Information card for entry 1513356

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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)C(=O)CC1)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	5.6773 ± 0.0002 Å
b	13.9911 ± 0.0005 Å
c	13.0148 ± 0.0005 Å
α	90°
β	95.41 ± 0.002°
γ	90°
Cell volume	1029.18 ± 0.07 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	0.0472
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513356.cif
176729	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.	1513356.cif
104231	2014-03-10	cif/ Adding structures of 1513356 via cif-deposit CGI script.	1513356.cif