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19-nor-4-androstene-3,17-dione

Sample Originator: Kenneth J Wooda, M Fronckowiaka and William L Duaxa.

Data Collection: Kenneth J Wooda, M Fronckowiaka and William L Duaxa

Structure Determination: Kenneth J Wooda, M Fronckowiaka, William L Duaxa, Michael B. Hursthouseb, Steven J. Lamondb and Luke Surplice.

State University of New York at Buffaloa
University of Southamptonb

C18H24O2

InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

Identification Number:10.5258/ecrystals/1231
Controlled Keywords:X-ray crystallography of steroids, steroid compounds
Date Created:19 December 1987
Deposited On:18 Dec 2009 10:57
Deposited By:Professor Mike Hursthouse

Depositor Comments

Data recovered by Southampton group from paper archive provided by original authors using Optical Character Recognition software. Original sample reference #AN8809.

Data collection parameters

Chemical formulaC18 H24 O2
Crystal morphology
Crystal systemOrthorhombic
Space group symbolP2(1)2(1)2(1)
Cell length a7.2921(15)
Cell length b8.0475(16)
Cell length c26.378(5)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma90.00
Data collection temperature273(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0967
R Factor (All)0.1015
Weighted R Factor (Obs)0.4215
Weighted R Factor (All)0.4262

Citation: Wood, Kenneth J and Fronckowiak, M and Duax, William L and Hursthouse, Michael B. and Lamond, Steven J. and Surplice, Luke (1987) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1231)
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Available Files

Final Result

an8809.cif14k
an8809.cml7k
an8809.fcf102k

Validation

an8809_checkcif.htm11k

Refinement

an8809.res7k

Processing

AN8809.hkl61k

Other Files

an8809.inchi2k
an8809.ins4k
an8809.mol4k
an8809_ellipsoid.gif23k
shelxl.lst40k

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