Crystallography Open Database

Information card for entry 2104904

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Structure parameters

Common name	Quercetin monohydrate
Chemical name	2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate
Formula	C15 H12 O8
Calculated formula	C15 H12 O8
SMILES	Oc1cc(c2oc3c(c(=O)c2O)c(O)cc(O)c3)ccc1O.O
Title of publication	Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study
Authors of publication	Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	1
Pages of publication	63 - 78
a	8.737 ± 0.001 Å
b	4.852 ± 0.001 Å
c	30.16 ± 0.001 Å
α	90°
β	95.52 ± 0.01°
γ	90°
Cell volume	1272.6 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0272
Weighted residual factors for all reflections included in the refinement	0.0274
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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