Crystallography Open Database

Information card for entry 7223940

Preview

Coordinates	7223940.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	L-alanine
Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
SMILES	O=C([O-])[C@@H]([NH3+])C
Title of publication	Single-crystal structure determination from microcrystalline powders (σim 5 μm) by an orientation attachment mountable on an in-house X-ray diffractometer
Authors of publication	Tsuboi, Chiaki; Aburaya, Kazuaki; Kimura, Fumiko; Maeyama, Masataka; Kimura, Tsunehisa
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2404
a	5.7772 ± 0.0015 Å
b	6.035 ± 0.0017 Å
c	12.316 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	429.4 ± 0.19 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1246
Residual factor for significantly intense reflections	0.0991
Weighted residual factors for significantly intense reflections	0.2703
Weighted residual factors for all reflections included in the refinement	0.3083
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181620 (current)	2016-04-05	cif/ Updating files of 7223939, 7223940 Original log message: Adding full bibliography for 7223939--7223940.cif.	7223940.cif
174596	2016-01-20	cif/ Adding structures of 7223939, 7223940 via cif-deposit CGI script.	7223940.cif