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ethyl(3-bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetate

Sample Originator: Ray Jonesa.

Data Collection: Richard Stephensonb

Structure Determination: Richard Stephensonb and Michael B. Hursthouseb.

Loughborough Universitya
University of Southamptonb

C14H11BrO4

InChI=1/C14H11BrO4/c1-2-19-11(16)7-10-12(15)14(18)9-6-4-3-5-8(9)13(10)17/h3-6H,2,7H2,1H3

Identification Number:10.5258/ecrystals/322
Controlled Keywords:Heterocyclic
Date Created:15 June 2007
Deposited On:21 Jan 2008 15:30
Deposited By:Dr Richard A Stephenson

Data collection parameters

Chemical formulaC14 H11 Br O4
Crystal morphology
Crystal systemMonoclinic
Space group symbolP 21/c
Cell length a19.6704(7)
Cell length b4.7195(2)
Cell length c14.9893(5)
Cell angle alpha90.00
Cell angle beta112.153(2)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0444
R Factor (All)0.0625
Weighted R Factor (Obs)0.0828
Weighted R Factor (All)0.0918

Citation: Jones, Ray and Stephenson, Richard and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/322)
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Available Files

Final Result

2007src0613.cif13k
2007src0613.cml5k

Validation

2007src0613_checkcif.htm8k

Refinement

2007src0613.res6k

Processing

2007src0613.hkl346k

Other Files

2007src0613.mol3k
2007src0613_ellipsoid.gif17k

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