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04SRC0621 - C20H24N2O5

Sample Originator: Anna K. Crofta and Mark K. Foleya.

Data Collection: Peter N. Hortonb and Michael B. Hursthouseb

Structure Determination: Peter N. Hortonb.

University of Wales, Bangora
University of Southamptonb

C20H24N2O5

InChI=1/C20H22N2O4.H2O/c1-21-17(11-13-3-7-15(23)8-4-13)20(26)22(2)18(19(21)25)12-14-5-9-16(24)10-6-14;/h3-10,17-18,23-24H,11-12H2,1-2H3;1H2/t17-,18-;/m0./s1

Controlled Keywords:aromatic organic compounds, activity and mechanism of enzymes, radicals, amino acids
Date Created:28 July 2004
Deposited On:23 Dec 2014 09:52
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC20 H24 N2 O5
Crystal morphology
Crystal systemmonoclinic
Space group symbolP2(1)
Cell length a8.5936(18)
Cell length b7.2355(14)
Cell length c15.311(7)
Cell angle alpha90.00
Cell angle beta103.98(3)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0468
R Factor (All)0.0573
Weighted R Factor (Obs)0.1083
Weighted R Factor (All)0.1134

Citation: Croft, Anna K. and Foley, Mark K. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/876/)
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