Crystallography Open Database

Information card for entry 4036477

Preview

Coordinates	4036477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N2 O3
Calculated formula	C19 H24 N2 O3
SMILES	[C@@]1(CCC[C@@H](C)N1C(=O)OC(C)(C)C)(C#N)C(=O)c1ccccc1.[C@]1(CCC[C@H](C)N1C(=O)OC(C)(C)C)(C#N)C(=O)c1ccccc1
Title of publication	Stereochemical Course of Deprotonation-Acylation of N-Boc- and N-Carbamoyl-2-cyano-6-methylpiperidines.
Authors of publication	Kotomori, Yuri; Sasaki, Michiko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Takeda, Kei
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	11013 - 11020
a	9.631 ± 0.003 Å
b	14.176 ± 0.004 Å
c	13.662 ± 0.004 Å
α	90°
β	107.142 ± 0.003°
γ	90°
Cell volume	1782.4 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0663
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
234746 (current)	2019-11-23	cif/ Adding structures of 4036477 via cif-deposit CGI script.	4036477.cif