CSD Entry ACIFEX

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₀ H₁₆

Space Group: P 2₁ 2₁ 2₁

a 7.1944(6) b 7.5920(3) c 15.9190(15)

α 90 β 90 γ 90

R-Factor: 4.57%

Temperature (K): 203

Identifier	ACIFEX
Source Database	as531be
Reliability Score	Explain score
Author(s)	A.D.Bond, J.E.Davies
Reference	Acta Crystallogr.,Sect.E:Struct.Rep.Online (2001), 57, o1039, doi:10.1107/S1600536801016415
Formula	C₁₀ H₁₆
Compound	(1S)-(-)-α-Pinene
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 7.1944(6) b 7.5920(3) c 15.9190(15)
Cell Angles	α 90 β 90 γ 90
Cell Volume	869.494
Z, Z'	Z: 4 Z': 1
R-Factor (%)	4.57
SMILES	CC1=CCC2CC1C2(C)C
Reduced Cell Lengths	a 7.1944 b 7.592 c 15.919
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	869.494
Temperature (K)	203
Density (CCDC)	1.041
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Habit	cylinder
Deposition Numbers	IUCR Coeditor Code: IUCr CV6064
CCDC Number	CCDC 176009
Experiment Type	single crystal
Colour	colorless
CCDC Class	Miscellaneous natural products

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Added to CSD: 27th February 2002; Last modified: 12th July 2002; Published in WebCSD: 17th September 2009 14:46:53