CSD Entry SUGXAU

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₂₁ H₃₀ O₅

Space Group: P 2₁ 2₁ 2₁

a 7.1820(7) b 16.6730(15) c 17.2416(18)

α 90 β 90 γ 90

R-Factor: 8.51%

Temperature (K): 223

Identifier	SUGXAU
Source Database	as531be
Reliability Score	Explain score
Author(s)	D.Intelmann, G.Kummerlowe, G.Haseleu, N.Desmer, K.Schulze, R.Frohlich, O.Frank, B.Luy, T.Hofmann
Reference	Chem.-Eur.J. (2009), 15, 13047, doi:10.1002/chem.200902058
Formula	C₂₁ H₃₀ O₅
Compound	trans-Isoadhumulone
Synonym	(4S,5S)-4-Hydroxy-2-(1-hydroxy-2- methylbutylidene)-5-(3-methylbut-2-en-1- yl)-4-(4-methylpent-3- enoyl)cyclopentane-1,3-dione
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 7.1820(7) b 16.6730(15) c 17.2416(18)
Cell Angles	α 90 β 90 γ 90
Cell Volume	2064.6
Z, Z'	Z: 4 Z': 1
R-Factor (%)	8.51
SMILES	CCC(C)C(O)=C1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1=O
Disorder	The isobutyl group is disordered over two sites with occupancies 0.674:0.326.
Reduced Cell Lengths	a 7.182 b 16.673 c 17.2416
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	2064.6
Temperature (K)	223
Density (CCDC)	1.166
Average Sigma (C-C)	0.01 < sigma <= 0.03
Radiation Probe	x-ray
Habit	needle
CCDC Number	CCDC 724916
Experimental Notes	absolute configuration
Experiment Type	single crystal
Colour	colorless

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Added to CSD: 30th August 2010; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 11:19:55