Crystallography Open Database

Information card for entry 7157733

Preview

Coordinates	7157733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O3
Calculated formula	C16 H18 O3
SMILES	O[C@H]1CCC(=O)C2=C1C[C@@]1([C@H]3[C@@H]2OCC3=CC=C1)C
Title of publication	Archromones A-F, unusual polycyclic dearomatic geranylquinol derivatives from the roots of <i>Arnebia euchroma</i>.
Authors of publication	Yan, Hai-Wei; Zhang, Xu; Yang, Ya-Nan; Feng, Zi-Ming; Jiang, Jian-Shuang; Zhang, Pei-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	41
Pages of publication	8424 - 8432
a	7.1617 ± 0.0001 Å
b	9.7401 ± 0.0002 Å
c	18.6984 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1304.32 ± 0.04 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 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	0.0362
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
258950 (current)	2020-11-06	cif/ Updating files of 7157730, 7157731, 7157732, 7157733 Original log message: Adding full bibliography for 7157730--7157733.cif.	7157733.cif
258219	2020-10-07	cif/ Adding structures of 7157730, 7157731, 7157732, 7157733 via cif-deposit CGI script.	7157733.cif