Crystallography Open Database

Information card for entry 2311621

Preview

Coordinates	2311621.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Formula	C11 H12 N2 O2
Calculated formula	C11 H12 N2 O2
SMILES	[O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2
Title of publication	Single-crystal investigation of L-tryptophan with Z' = 16.
Authors of publication	Görbitz, Carl Henrik; Törnroos, Karl Wilhelm; Day, Graeme M.
Journal of publication	Acta crystallographica. Section B, Structural science
Year of publication	2012
Journal volume	68
Journal issue	Pt 5
Pages of publication	549 - 557
a	11.43 ± 0.003 Å
b	11.464 ± 0.004 Å
c	35.606 ± 0.009 Å
α	84.421 ± 0.004°
β	87.694 ± 0.004°
γ	60.102 ± 0.002°
Cell volume	4025 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.2564
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
246035 (current)	2019-12-26	cif/ Adding structures of 2311621 via cif-deposit CGI script.	2311621.cif