Crystallography Open Database

Information card for entry 1519286

1519285 << 1519286 >> 1519287

Preview

Coordinates	1519286.cif
External links	PubChem

Structure parameters

Formula	C9 H20 N2 O3
Calculated formula	C9 H20 N2 O3
SMILES	N(C(=O)C)[C@H](C)C(=O)[O-].[N+](C)(C)(C)C
Title of publication	N,N,N-Trimethylmethanaminium 2-(acetylamino)propanoate
Authors of publication	Gelbrich, Thomas; Shepherd, Emma; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	405
a	18.5858 ± 0.001 Å
b	7.649 ± 0.0003 Å
c	8.0285 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1141.35 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519286.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519286.cif
135636	2015-05-06	cif/ Adding structures of 1519286 via cif-deposit CGI script.	1519286.cif