CSD Entry CAFINE

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₈ H₁₀ N₄ O₂,H₂ O

Space Group: P 2₁/a

a 14.8(1) b 16.7(1) c 3.97(3)

α 90 β 97.0(5) γ 90

R-Factor: 14.6%

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

Identifier	CAFINE
Source Database	as531be
Reliability Score	Explain score
Author(s)	D.J.Sutor
Reference	Acta Crystallogr. (1958), 11, 453, doi:10.1107/S0365110X58001286
Formula	C₈ H₁₀ N₄ O₂,H₂ O
Compound	1,3,7-Trimethyl-purine-2,6-dione monohydrate
Synonym	Caffeine monohydrate
Space Group	P 2₁/a
Cell Lengths	a 14.8(1) b 16.7(1) c 3.97(3)
Cell Angles	α 90 β 97.0(5) γ 90
Cell Volume	973.911
Z, Z'	Z: 4 Z': 1
R-Factor (%)	14.6
SMILES	CN1C=NC2=C1C(=O)N(C)C(=O)N2C.O
Reduced Cell Lengths	a 3.97 b 14.8 c 16.7
Reduced Cell Angles	α 90 β 90 γ 97
Reduced Cell Volume	973.911
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.447
Average Sigma (C-C)	0.01 < sigma <= 0.03
Radiation Probe	x-ray
Remarks	No study temperature is reported
Bioactivity	stimulant which increases CNS activity
Deposition Numbers	IUCR Coeditor Code: IUCr A02287
Experiment Type	single crystal

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Added to CSD: 31st December 1971; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:55:49