Crystallography Open Database

Information card for entry 8000287

Preview

Coordinates	8000287.cif
Original paper (by DOI)	HTML

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	7.472 ± 0.002 Å
b	9.4907 ± 0.0006 Å
c	9.7169 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	689.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0257
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for all reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0307
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections	3.0967
Goodness-of-fit parameter for significantly intense reflections	3.0967
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
220563 (current)	2019-10-31	cif/ Adding structures of 8000287, 8000288, 8000289 via cif-deposit CGI script.	8000287.cif