Crystallography Open Database

Information card for entry 4025994

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Structure parameters

Formula	C18 H27 N3 O4
Calculated formula	C18 H27 N3 O4
SMILES	COc1ccc(cc1)[C@@H](C)NC(=O)[C@@H]1CCN1NC(=O)OC(C)(C)C
Title of publication	N-Aminoazetidinecarboxylic Acid: Direct Access to a Small-Ring Hydrazino Acid
Authors of publication	Valérie Declerck; David J. Aitken
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	708 - 711
a	10.1709 ± 0.0002 Å
b	10.2671 ± 0.0002 Å
c	17.9713 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1876.66 ± 0.07 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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.	4025994.cif
178438	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 4/02/59.	4025994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025994.cif
37403	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025994 via cif-deposit CGI script.	4025994.cif