Crystallography Open Database

Information card for entry 1542526

Preview

Coordinates	1542526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2
Calculated formula	C12 H10 O2
SMILES	O=CC(=C\c1ccccc1)\C=C\C=O
Title of publication	Oxadendralenes in asymmetric organocatalysis for the construction of tetrahydroisochromenes
Authors of publication	Hammer, Niels; Leth, Lars A.; Stiller, Julian; Jensen, Magnus E.; Jørgensen, Karl Anker
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3649
a	7.0175 ± 0.0004 Å
b	11.1406 ± 0.0006 Å
c	11.9874 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	937.16 ± 0.09 Å³
Cell temperature	110 ± 14 K
Ambient diffraction temperature	110 ± 14 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	0.076
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
185132 (current)	2016-08-07	cif/ Updating files of 1542521, 1542522, 1542523, 1542524, 1542525, 1542526 Original log message: Adding full bibliography for 1542521--1542526.cif.	1542526.cif
176706	2016-02-18	cif/ Adding structures of 1542521, 1542522, 1542523, 1542524, 1542525, 1542526 via cif-deposit CGI script.	1542526.cif