Crystallography Open Database

Information card for entry 2311510

Preview

Coordinates	2311510.cif
Original IUCr paper	HTML

Structure parameters

Common name	(1S,2R)-(+)-2-Amino-1,2-diphenylethanol, L-(S)-Aspartic acid, monohydrate
Chemical name	(1<i>S</i>,2<i>R</i>)-2-Hydroxy-1,2-diphenylethan-1-aminium (<i>S</i>)-2-azaniumylbutanedioate monohydrate
Formula	C18 H24 N2 O6
Calculated formula	C18 H24 N2 O6
SMILES	C(=O)([C@H](CC(=O)[O-])[NH3+])[O-].[C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.O
Title of publication	Crystal structure of (1<i>S</i>,2<i>R</i>)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium (<i>S</i>)-2-aza-niumyl-butane-dioate monohydrate.
Authors of publication	Fujii, Isao
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1827 - 1830
a	18.31 ± 0.008 Å
b	5.2661 ± 0.001 Å
c	9.2792 ± 0.001 Å
α	90°
β	96.07 ± 0.004°
γ	90°
Cell volume	889.7 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0316
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245945 (current)	2019-12-25	cif/ Adding structures of 2311510 via cif-deposit CGI script.	2311510.cif