CSD Entry FABVAF01

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₈ H₂₇ N O₃

Space Group: P 2₁/c

a 12.2234(1) b 14.7900(1) c 9.4691(1)

α 90 β 93.9754(3) γ 90

R-Factor: 12.88%

Temperature (K): 100

Identifier	FABVAF01
Source Database	as531be
Reliability Score	Explain score
Author(s)	W.I.F.David, K.Shankland, N.Shankland
Reference	Chem.Commun. (1998), 931, doi:10.1039/a800855h
Formula	C₁₈ H₂₇ N O₃
Compound	(E)-N-[(4-hydroxy-3- methoxyphenyl)methyl]-8-methyl-6- nonenamide
Synonym	capsaicin; 8-methyl-N-vanillyl-6- nonenamide
Space Group	P 2₁/c
Cell Lengths	a 12.2234(1) b 14.7900(1) c 9.4691(1)
Cell Angles	α 90 β 93.9754(3) γ 90
Cell Volume	1707.74
Z, Z'	Z: 4 Z': 1
R-Factor (%)	12.88
SMILES	COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
Reduced Cell Lengths	a 9.4691 b 12.2234 c 14.79
Reduced Cell Angles	α 90 β 90 γ 93.9754
Reduced Cell Volume	1707.74
Temperature (K)	100
Density (CCDC)	1.188
Average Sigma (C-C)	not recorded
Radiation Probe	x-ray
Radiation Source	synchrotron radiation
CCDC Number	CCDC 171602
Experiment Type	powder
Colour	white

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Added to CSD: 22nd November 2001; Last modified: 7th April 2003; Published in WebCSD: 17th September 2009 19:08:29