CSD Entry ACSALA01

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₉ H₈ O₄

Space Group: P 2₁/c

a 11.430(1) b 6.591(1) c 11.395(2)

α 90 β 95.68(1) γ 90

R-Factor: 4.6%

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

Identifier	ACSALA01
Previous Identifier	DEKLIO
Source Database	as531be
Reliability Score	Explain score
Author(s)	Y.Kim, K.Machida, T.Taga, K.Osaki
Reference	Chem.Pharm.Bull. (1985), 33, 2641
Formula	C₉ H₈ O₄
Compound	2-(Acetyloxy)-benzoic acid
Synonym	Aspirin
Space Group	P 2₁/c
Cell Lengths	a 11.430(1) b 6.591(1) c 11.395(2)
Cell Angles	α 90 β 95.68(1) γ 90
Cell Volume	854.229
Z, Z'	Z: 4 Z': 1
R-Factor (%)	4.6
SMILES	CC(=O)Oc1ccccc1C(O)=O
Polymorph	polymorph I
Reduced Cell Lengths	a 6.591 b 11.395 c 11.43
Reduced Cell Angles	α 95.68 β 90 γ 90
Reduced Cell Volume	854.229
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.401
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Remarks	No study temperature is reported
Bioactivity	analgesic, antipyretic and anti-inflammatory agent
Experiment Type	single crystal

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Added to CSD: 24th July 1986; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:54:19