Crystallography Open Database

Information card for entry 4513928

Preview

Coordinates	4513928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O2
Calculated formula	C17 H14 O2
SMILES	O1[C@]2(Cc3cc(ccc13)C)C(=O)c1ccccc1C2
Title of publication	NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles
Authors of publication	Janssen-Müller, Daniel; Fleige, Mirco; Schlüns, Danny; Wollenburg, Marco; Daniliuc, Constantin G.; Neugebauer, Johannes; Glorius, Frank
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	5735
a	8.6908 ± 0.0004 Å
b	10.3574 ± 0.0004 Å
c	13.9701 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1257.51 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.037
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186246 (current)	2016-09-07	cif/ Updating files of 4513928 Original log message: Adding full bibliography for 4513928.cif.	4513928.cif
184793	2016-08-03	cif/ Adding structures of 4513928 via cif-deposit CGI script.	4513928.cif