Crystallography Open Database

Information card for entry 7157730

Preview

Coordinates	7157730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O6
Calculated formula	C16 H20 O6
SMILES	C1C2=C(C(=O)CC[C@@H]2O)[C@H]([C@H]2C(=CC=C[C@]12C)C(=O)O)O.O
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	8.1628 ± 0.0006 Å
b	13.0501 ± 0.0008 Å
c	13.9274 ± 0.001 Å
α	90°
β	103.346 ± 0.008°
γ	90°
Cell volume	1443.55 ± 0.18 Å³
Cell temperature	111.95 ± 0.1 K
Ambient diffraction temperature	111.95 ± 0.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7157730.cif
258219	2020-10-07	cif/ Adding structures of 7157730, 7157731, 7157732, 7157733 via cif-deposit CGI script.	7157730.cif