CSD Entry KEDKOT

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KEDKOT : (10R,1'S)-10-(β-D-Glucopyranosyl)-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthracenone pentahydrate

H.W.Rauwald, K.Lohse, J.W.Bats; Angew.Chem.,Int.Ed. (1989), 28, 1528, doi:10.1002/anie.198915281

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

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View Group Symbols Key

C₂₁ H₂₂ O₉,5(H₂ O)

Space Group: P 3 2 1

a 17.67(1) b 17.67(1) c 11.381(4)

α 90 β 90 γ 120

R-Factor: 14.6%

Temperature (K): Room Temp.(283-303)

Identifier	KEDKOT
Source Database	as531be
Reliability Score	Explain score
Author(s)	H.W.Rauwald, K.Lohse, J.W.Bats
Reference	Angew.Chem.,Int.Ed. (1989), 28, 1528, doi:10.1002/anie.198915281
Formula	C₂₁ H₂₂ O₉,5(H₂ O)
Compound	(10R,1'S)-10-(β-D-Glucopyranosyl)- 1,8-dihydroxy-3-hydroxymethyl-9(10H)- anthracenone pentahydrate
Synonym	Aloin B pentahydrate
Space Group	P 3 2 1
Cell Lengths	a 17.67(1) b 17.67(1) c 11.381(4)
Cell Angles	α 90 β 90 γ 120
Cell Volume	3077.4
Z, Z'	Z: 6 Z': 1
R-Factor (%)	14.6
SMILES	OCC1OC(C(O)C(O)C1O)C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12.O
Disorder	The crystal shows at least 5 positionally disordered water molecules; C15,C3',O2',O3' and O4' also show some disorder.
Reduced Cell Lengths	a 11.381 b 17.67 c 17.67
Reduced Cell Angles	α 120 β 90 γ 90
Reduced Cell Volume	3077.4
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.646
Average Sigma (C-C)	not recorded
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Bioactivity	biological activity
Source	Aloe barbadensis and capensis
Deposition Numbers	FIZ: CSD 53855
Experiment Type	single crystal
Colour	yellow-brown
CCDC Class	Carbohydrate Supramolecular Entity

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Added to CSD: 27th July 1990; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 11:12:22

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