Crystallography Open Database

Information card for entry 4035505

Preview

Coordinates	4035505.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-cyano-2-(2-cyanoethyl)1-methyl-3-phenylpiperidine
Formula	C16 H19 N3
Calculated formula	C16 H19 N3
SMILES	N1([C@]([C@H](CCC1)c1ccccc1)(C#N)CCC#N)C.N1([C@@]([C@@H](CCC1)c1ccccc1)(C#N)CCC#N)C
Title of publication	Domino Reaction of Pyrrolidinium Ylides: Michael Addition/[1,2]-Stevens Rearrangement.
Authors of publication	Kowalkowska, Anna; Jończyk, Andrzej; Maurin, Jan K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	4105 - 4110
a	7.1292 ± 0.0001 Å
b	9.773 ± 0.0001 Å
c	21.1929 ± 0.0002 Å
α	90°
β	95.177 ± 0.001°
γ	90°
Cell volume	1470.56 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226953 (current)	2019-11-11	cif/ Adding structures of 4035505 via cif-deposit CGI script.	4035505.cif