CSD Entry FEFBEX

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₅ H₁₀ O₇,2(H₂ O)

Space Group: P -1

a 13.060(5) b 16.564(7) c 3.725(2)

α 92.05(4) β 94.39(3) γ 120.55(3)

R-Factor: 9.5%

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

Identifier	FEFBEX
Source Database	as531be
Reliability Score	Explain score
Author(s)	M.Rossi, L.F.Rickles, W.A.Halpin
Reference	Bioorg.Chem. (1986), 14, 55, doi:10.1016/0045-2068(86)90018-0
Formula	C₁₅ H₁₀ O₇,2(H₂ O)
Compound	Quercetin dihydrate
Space Group	P -1
Cell Lengths	a 13.060(5) b 16.564(7) c 3.725(2)
Cell Angles	α 92.05(4) β 94.39(3) γ 120.55(3)
Cell Volume	689.298
Z, Z'	Z: 2 Z': 1
R-Factor (%)	9.5
SMILES	Oc1cc(O)c2C(=O)C(=C(Oc2c1)c1ccc(O)c(O)c1)O.O
Reduced Cell Lengths	a 3.725 b 13.06 c 15.0006
Reduced Cell Angles	α 71.9789 β 83.907 γ 85.61
Reduced Cell Volume	689.298
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.63
Average Sigma (C-C)	0.005 < sigma <= 0.01
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Bioactivity	antitumour, antiallergenic and antiinflammatory agent; mutagenic
Experiment Type	single crystal
Colour	yellow
CCDC Class	Miscellaneous natural products

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Added to CSD: 26th October 1987; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 11:02:54