Crystallography Open Database

Information card for entry 2020207

2020206 << 2020207 >> 2020208

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Structure parameters

Common name	raffinose pentahydrate
Chemical name	<i>O</i>-α-<i>D</i>-Galactopyranosyl-(1 →6)-α-<i>D</i>-glucopyranosyl-(1 →2)-β-<i>D</i>-fructofuranose pentahydrate
Formula	C18 H42 O21
Calculated formula	C18 H42 O21
SMILES	[C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O.O.O.O.O.O
Title of publication	Dehydration of raffinose pentahydrate: structures of raffinose 5-, 4.433-, 4.289- and 4.127-hydrate at 93K
Authors of publication	Viriyarattanasak, Chotika; Shiro, Motoo; Munekawa, Shigeru; Franks, Felix; Ikeda, Satomi; Kajiwara, Kazuhito
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	11
a	8.88472 ± 0.00016 Å
b	12.2592 ± 0.0002 Å
c	23.7676 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2588.76 ± 0.1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
181872 (current)	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02	2020207.cif 2020207.hkl
167922	2015-10-14	cif/ hkl/ Adding structures of 2020207, 2020208, 2020209, 2020210 via cif-deposit CGI script.	2020207.cif 2020207.hkl