Crystallography Open Database

Information card for entry 4036479

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Structure parameters

Formula	C17 H21 N3 O2
Calculated formula	C17 H21 N3 O2
SMILES	[C@@]1(CCC[C@@H](C)N1C(=O)N(C)C)(C(=O)c1ccccc1)C#N.[C@]1(CCC[C@H](C)N1C(=O)N(C)C)(C(=O)c1ccccc1)C#N
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	9.0012 ± 0.0009 Å
b	11.5929 ± 0.0011 Å
c	15.911 ± 0.0017 Å
α	90°
β	106.194 ± 0.001°
γ	90°
Cell volume	1594.4 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036479.cif
234748	2019-11-23	cif/ Adding structures of 4036479 via cif-deposit CGI script.	4036479.cif