Crystallography Open Database

Information card for entry 4115406

Preview

Coordinates	4115406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 N O6
Calculated formula	C7 H13 N O6
SMILES	O=C(C[NH2+]CC(=O)[O-])[C@@H](O)[C@H](O)CO
Title of publication	Acyclic Tautomers in Crystalline Carbohydrates: The Keto Forms of 1-Deoxy-1-carboxymethylamino-d-2-pentuloses (Pentulose-glycines)
Authors of publication	Valeri V. Mossine; Charles L. Barnes; Milton S. Feather; Thomas P. Mawhinney
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15178 - 15179
a	5.4003 ± 0.0004 Å
b	18.3885 ± 0.0014 Å
c	8.9518 ± 0.0007 Å
α	90°
β	90.707 ± 0.001°
γ	90°
Cell volume	888.88 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0451
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178925 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/54.	4115406.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115406.cif
68877	2012-11-21	cif/ Adding structures of 4115406 via cif-deposit CGI script.	4115406.cif