Crystallography Open Database

Information card for entry 4036478

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Structure parameters

Formula	C18 H23 N3 O3
Calculated formula	C18 H23 N3 O3
SMILES	[C@]1(CCC[C@H](C)N1C(=O)N(C)C)(C#N)C(=O)c1ccc(cc1)OC.[C@@]1(CCC[C@@H](C)N1C(=O)N(C)C)(C#N)C(=O)c1ccc(cc1)OC
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	9.1671 ± 0.0006 Å
b	11.7222 ± 0.0007 Å
c	15.8315 ± 0.001 Å
α	90°
β	101.753 ± 0.001°
γ	90°
Cell volume	1665.56 ± 0.18 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	0.0384
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
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.	4036478.cif
234747	2019-11-23	cif/ Adding structures of 4036478 via cif-deposit CGI script.	4036478.cif