CSD Entry ADODON

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₂₉ H₅₀ O₃,2(H₂ O)

Space Group: P 2₁

a 10.4710(3) b 6.4805(2) c 21.2682(8)

α 90 β 94.797(1) γ 90

R-Factor: 6.82%

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

Identifier	ADODON
Source Database	as531be
Reliability Score	Explain score
Author(s)	M.Daoubi, N.Marquez, N.Mazoir, A.Benharref, R.Hernandez-Galan, E.Munoz, I.G.Collado
Reference	Bioorg.Med.Chem. (2007), 15, 4577, doi:10.1016/j.bmc.2007.04.009
Formula	C₂₉ H₅₀ O₃,2(H₂ O)
Compound	(3S,4S,5R,7S,9R,14R)-3,7-Dihydroxy-4,14- dimethyl-7(8-9)-abeo-cholestan-8-one dihydrate
Space Group	P 2₁
Cell Lengths	a 10.4710(3) b 6.4805(2) c 21.2682(8)
Cell Angles	α 90 β 94.797(1) γ 90
Cell Volume	1438.15
Z, Z'	Z: 2 Z': 1
R-Factor (%)	6.82
SMILES	CC(C)CCCC(C)C1CCC2(C)C(=O)C3(CCC12C)C(O)CC1C(C)C(O)CCC31C.O
Reduced Cell Lengths	a 6.4805 b 10.471 c 21.2682
Reduced Cell Angles	α 94.797 β 90 γ 90
Reduced Cell Volume	1438.15
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.115
Average Sigma (C-C)	0.005 < sigma <= 0.01
Radiation Probe	x-ray
Source	Euphorbia officinarum Latex
Habit	prism
Melting Point	181-182 deg.C
CCDC Number	CCDC 626771
Experiment Type	single crystal
Colour	colorless
CCDC Class	Terpene

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Added to CSD: 17th October 2007; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:53:14