Crystallography Open Database

Information card for entry 2241637

Preview

Structure parameters

Chemical name	Sodium (1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate
Formula	C5 H11 Na O8 S
Calculated formula	C5 H11 Na O8 S
SMILES	[Na+].S(=O)(=O)([O-])[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O
Title of publication	Crystal structure of sodium (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate
Authors of publication	Haines, Alan H.; Hughes, David L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	628 - 631
a	4.8558 ± 0.0007 Å
b	5.8496 ± 0.001 Å
c	8.795 ± 0.0013 Å
α	76.517 ± 0.013°
β	81.528 ± 0.012°
γ	71.392 ± 0.014°
Cell volume	229.51 ± 0.07 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181917 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16.	2241637.cif 2241637.hkl
181824	2016-04-06	cif/ hkl/ Adding structures of 2241637 via cif-deposit CGI script.	2241637.cif 2241637.hkl