Crystallography Open Database

Information card for entry 7155325

Preview

Coordinates	7155325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	C[C@@H]1C[C@H]2C(=C(C(CC2)(C)C)O)C(=O)O1.C[C@H]1C[C@@H]2C(=C(C(CC2)(C)C)O)C(=O)O1
Title of publication	Acid-catalysed intramolecular addition of β-ketoesters to 1,3-dienes.
Authors of publication	Vayer, Marie; Fang, Weizhen; Guillot, Régis; Bezzenine-Lafollée, Sophie; Bour, Christophe; Gandon, Vincent
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	3
Pages of publication	584 - 588
a	7.3024 ± 0.0006 Å
b	8.6519 ± 0.0008 Å
c	8.9513 ± 0.0006 Å
α	77.266 ± 0.002°
β	86.338 ± 0.002°
γ	88.215 ± 0.002°
Cell volume	550.42 ± 0.08 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191746 (current)	2017-02-04	cif/ Updating files of 7155325, 7155326 Original log message: Adding full bibliography for 7155325--7155326.cif.	7155325.cif
187419	2016-10-19	cif/ Adding structures of 7155325, 7155326 via cif-deposit CGI script.	7155325.cif