CSD Entry COUMAR02

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₉ H₆ O₂

Space Group: P c a 2₁

a 15.503(2) b 5.666(1) c 7.918(3)

α 90 β 90 γ 90

R-Factor: 4%

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

Identifier	COUMAR02
Source Database	as531be
Reliability Score	Explain score
Author(s)	I.Csoregh
Reference	Chem.Commun.,Univ.Stockholm (1976), 1
Formula	C₉ H₆ O₂
Compound	Coumarin
Space Group	P c a 2₁
Cell Lengths	a 15.503(2) b 5.666(1) c 7.918(3)
Cell Angles	α 90 β 90 γ 90
Cell Volume	695.517
Z, Z'	Z: 4 Z': 1
R-Factor (%)	4
SMILES	O=C1Oc2ccccc2C=C1
Reduced Cell Lengths	a 5.666 b 7.918 c 15.503
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	695.517
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.396
Average Sigma (C-C)	not recorded
Radiation Probe	x-ray
Remarks	No study temperature is reported
Experiment Type	single crystal

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Added to CSD: 12th September 1977; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:56:08