Crystallography Open Database

Information card for entry 1560805

Preview

Coordinates	1560805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O5
Calculated formula	C20 H26 O5
SMILES	O(C(=O)C(=C\C)/C)[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H](C2=CCC(=O)[C@@]12C)C
Title of publication	Cytotoxic and Anti-Inflammatory Sesquiterpenes from the Whole Plants of <i>Centipeda minima</i>.
Authors of publication	Xue, Peng-Hui; Zhang, Nan; Liu, Da; Zhang, Qing-Ran; Duan, Jing-Shi; Yu, Ya-Qin; Li, Jin-Yan; Cao, Shi-Jie; Zhao, Feng; Kang, Ning; Qiu, Feng
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	2
Pages of publication	247 - 258
a	11.1415 ± 0.0006 Å
b	8.1158 ± 0.0004 Å
c	20.8793 ± 0.0012 Å
α	90°
β	95.962 ± 0.005°
γ	90°
Cell volume	1877.74 ± 0.18 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	0.0661
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation probe	x-ray
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
262428 (current)	2021-03-04	cif/ Adding structures of 1560805 via cif-deposit CGI script.	1560805.cif