Crystallography Open Database

Information card for entry 7154938

Preview

Coordinates	7154938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
SMILES	c12ccccc1[C@H]([C@H](C(=O)O2)C)CCC#N.c12ccccc1[C@@H]([C@@H](C(=O)O2)C)CCC#N
Title of publication	Direct conjugate alkylation of α,β-unsaturated carbonyls by Ti(III)-catalysed reductive umpolung of simple activated alkenes.
Authors of publication	Bichovski, Plamen; Haas, Thomas M.; Keller, Manfred; Streuff, Jan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	24
Pages of publication	5673 - 5682
a	5.6624 ± 0.0004 Å
b	13.0517 ± 0.0009 Å
c	15.2377 ± 0.0008 Å
α	90°
β	100.888 ± 0.004°
γ	90°
Cell volume	1105.85 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
183766 (current)	2016-06-18	cif/ Updating files of 7154938, 7154939 Original log message: Adding full bibliography for 7154938--7154939.cif.	7154938.cif
175061	2016-01-26	cif/ Adding structures of 7154938, 7154939 via cif-deposit CGI script.	7154938.cif