Crystallography Open Database

Information card for entry 7115923

Preview

Coordinates	7115923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N
Calculated formula	C21 H21 N
SMILES	N#C[C@@](CC=C)([C@H]1CCCc2ccccc12)c1ccccc1.N#C[C@](CC=C)([C@@H]1CCCc2ccccc12)c1ccccc1
Title of publication	Retro-Claisen benzylation: direct use of benzyl alcohols in Pd-catalyzed couplings with nitriles
Authors of publication	Tapan Maji; Kinthada Ramakumar; Jon A. Tunge
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14045
a	6.904 ± 0.0006 Å
b	28.724 ± 0.002 Å
c	8.0911 ± 0.0007 Å
α	90°
β	90.129 ± 0.002°
γ	90°
Cell volume	1604.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180273 (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 7/11/59.	7115923.cif
128134	2014-12-04	cif/ Adding structures of 7115923, 7115924 via cif-deposit CGI script.	7115923.cif