Crystallography Open Database

Information card for entry 2300677

Preview

Coordinates	2300677.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-Alanyl-glycyl-L-alanine
Formula	C8 H17 N3 O5
Calculated formula	C8 H17 N3 O5
SMILES	O=C([C@H](C)[NH3+])NCC(=O)N[C@H](C(=O)[O-])C.O
Title of publication	The advanced treatment of hydrogen bonding in quantum crystallography
Authors of publication	Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Journal of Applied Crystallography
Year of publication	2021
Journal volume	54
Journal issue	3
a	10.224 ± 0.006 Å
b	4.804 ± 0.003 Å
c	11.987 ± 0.007 Å
α	90°
β	101.419 ± 0.013°
γ	90°
Cell volume	577.1 ± 0.6 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 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	0.0326
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for all reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0243
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections	2.4093
Goodness-of-fit parameter for significantly intense reflections	2.4093
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.6214 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
264618 (current)	2021-04-28	cif/ hkl/ Adding structures of 2300677 via cif-deposit CGI script.	2300677.cif