Crystallography Open Database

Information card for entry 4027168

Preview

Structure parameters

Formula	C17 H21 N O4
Calculated formula	C17 H21 N O4
SMILES	C1(=O)[C@@H]([C@H]2[C@@H](C[C@@H](CN2C(=O)OCc2ccccc2)C)O1)C
Title of publication	A Piperidine Chiron for the Veratrum Alkaloids
Authors of publication	Douglass F. Taber; Peter W. DeMatteo
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4235 - 4241
a	10.9764 ± 0.0017 Å
b	5.7842 ± 0.0009 Å
c	13.26 ± 0.002 Å
α	90°
β	111.283 ± 0.002°
γ	90°
Cell volume	784.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027168.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027168.cif
81236	2013-04-14	cif/ Adding structures of 4027168 via cif-deposit CGI script.	4027168.cif