Crystallography Open Database

Information card for entry 8000296

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Structure parameters

Common name	Glycil-L-Alanine
Chemical name	Glycil-L-Alanine
Formula	C5 H10 N2 O3
Calculated formula	C5 H10 N2 O3
SMILES	[NH3+]CC(=O)N[C@@H](C)C(=O)[O-]
Title of publication	Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Authors of publication	Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6973 - 6982
a	7.529 ± 0.002 Å
b	9.516 ± 0.001 Å
c	9.688 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	694.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0299
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for all reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0298
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections	2.739
Goodness-of-fit parameter for significantly intense reflections	2.739
Diffraction radiation wavelength	0.5259 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000296.cif
220566	2019-10-31	cif/ Adding structures of 8000296, 8000297, 8000298 via cif-deposit CGI script.	8000296.cif