Crystallography Open Database

Information card for entry 2241090

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Structure parameters

Common name	β-<i>D,L</i>-fructose
Chemical name	1,3,4,5,6-Pentahydroxyhexan-2-one
Formula	C6 H12 O6
Calculated formula	C6 H12 O6
SMILES	OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O
Title of publication	Crystal structure of β-<small>D</small>,<small>L</small>-fructose
Authors of publication	Ishii, Tomohiko; Senoo, Tatsuya; Yoshihara, Akihide; Fukada, Kazuhiro; Sakane, Genta
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	o719 - o720
a	5.43124 ± 0.00019 Å
b	7.2727 ± 0.0003 Å
c	10.1342 ± 0.0004 Å
α	69.12 ± 0.002°
β	83.907 ± 0.002°
γ	78.381 ± 0.002°
Cell volume	366.09 ± 0.03 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181911 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241090.cif 2241090.hkl
158344	2015-09-26	cif/ hkl/ Adding structures of 2241090 via cif-deposit CGI script.	2241090.cif 2241090.hkl