Crystallography Open Database

Information card for entry 2240554

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Structure parameters

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>-psicose
Authors of publication	Ishii, Tomohiko; Sakane, Genta; Yoshihara, Akihide; Fukada, Kazuhiro; Senoo, Tatsuya
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	o289 - o290
a	11.2629 ± 0.0005 Å
b	5.3552 ± 0.0003 Å
c	12.6538 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	763.21 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
181905 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05	2240554.cif 2240554.hkl
181325	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05.	2240554.cif 2240554.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240554.cif 2240554.hkl
135208	2015-04-10	cif/ hkl/ Adding structures of 2240554 via cif-deposit CGI script.	2240554.cif 2240554.hkl