Crystallography Open Database

Information card for entry 1548840

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Structure parameters

Chemical name	α-<i>D</i>,<i>L</i>-Sorbose
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	α-<small>D</small>,<small>L</small>-Sorbose
Authors of publication	Taguchi, Hiroaki; Sogo, Kouta; Ishii, Tomohiko; Yoshihara, Akihide; Fukada, Kazuhiro
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	x180114
a	12.8152 ± 0.0003 Å
b	6.29489 ± 0.00013 Å
c	18.9482 ± 0.0004 Å
α	90°
β	108.347 ± 0.0012°
γ	90°
Cell volume	1450.85 ± 0.06 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548840.cif 1548840.hkl
206011	2018-02-01	cif/ hkl/ Adding structures of 1548840 via cif-deposit CGI script.	1548840.cif 1548840.hkl