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t-Butyl-2-(2-(ethoxycarbothioylamino)-3-pyridyloxy)acetate

Sample Originator: S. Rossi, J. D. Kilburn, Michael B. Hursthouse, D. Douheret and Simon J. Coles.

C14H21N3O3S

InChI=1/2C14H21N3O3S/c2*1-5-15-13(21)17-12-10(7-6-8-16-12)19-9-11(18)20-14(2,3)4/h6-8H,5,9H2,1-4H3,(H2,15,16,17,21);6-8,15,17H,5,9H2,1-4H3/b;17-13-

Identification Number:10.5258/ecrystals/106
Date Created:10 December 1999
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

Compounds (I), C14H20N2O4S, and (II), C12H14N2O3S2, are two minor products of the same reaction. Both structures contain identical ester functionalities in similar orientations. Both independent molecules of (I) contain an ethoxycarbothioylamine moiety, whilst (II) possesses a novel exocyclic thione system fused with a pyridine ring.

Data collection parameters

Chemical formulaC14 H21 N3 O3 S
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a10.661(2)
Cell length b11.852(2)
Cell length c13.501(3)
Cell angle alpha76.85(3)
Cell angle beta81.35(3)
Cell angle gamma72.12(3)
Data collection temperature150(2)

Refinement results

Solution figure of merit0.0571
R Factor (Obs)0.0522
R Factor (All)0.0681
Weighted R Factor (Obs)0.1532
Weighted R Factor (All)0.1652

Citation: Rossi, S. and Kilburn, J. D. and Hursthouse, Michael B. and Douheret, D. and Coles, Simon J. (1999) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/106)
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Available Files

Final Result

99sot062.CIF18k
99sot062.cml11k

Validation

99sot062_checkcif.htm9k

Refinement

99sot062.res10k
99sot062_xl.lst52k

Solution

99sot062.PRP4k
99sot062_xs.lst56k

Processing

99sot062.HKL644k

Other Files

99sot062.doc56k
99sot062.mol6k
99sot062_ellipsoid.gif25k

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