Crystallography Open Database

Information card for entry 7112746

Preview

Coordinates	7112746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O2
Calculated formula	C16 H16 O2
SMILES	O=C(Cc1ccccc1)C(O)(C)c1ccccc1
Title of publication	The cross-selective titanium(III)-catalysed acyloin reaction
Authors of publication	Markus Feurer; Georg Frey; Hieu-Trinh Luu; Daniel Kratzert; Jan Streuff
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5370
a	6.4499 ± 0.0011 Å
b	13.834 ± 0.002 Å
c	7.0464 ± 0.0012 Å
α	90°
β	90.24 ± 0.003°
γ	90°
Cell volume	628.73 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112746.cif
112060	2014-04-29	cif/ Adding structures of 7112746 via cif-deposit CGI script.	7112746.cif