Crystallography Open Database

Information card for entry 1553351

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Structure parameters

Formula	C15 H24 O2
Calculated formula	C15 H24 O2
SMILES	O=C1/C=C/C(C/C=C(/CC[C@@H](O)[C@H]1C)C)(C)C
Title of publication	Bioactive Sesquiterpenoids from the Peeled Stems of Syringa pinnatifolia.
Authors of publication	Zhang, Ruifei; Feng, Xiao; Su, Guozhu; Mu, Zejing; Zhang, Hexinge; Zhao, Yanan; Jiao, Shungang; Cao, Lan; Chen, Suyile; Tu, Pengfei; Chai, Xingyun
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	8
Pages of publication	1711 - 1720
a	6.02825 ± 0.00015 Å
b	12.9002 ± 0.0004 Å
c	17.5524 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1364.97 ± 0.07 Å³
Cell temperature	107.3 K
Ambient diffraction temperature	107.3 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553351.cif
234151	2019-11-23	cif/ Adding structures of 1553351 via cif-deposit CGI script.	1553351.cif