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t-Butyl-2-(3-thioxopyrido(2,1-c)(1,2,4)thiadiazol-8-yloxy)acetate

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

C12H14N2O3S2

InChI=1/C12H14N2O3S2/c1-12(2,3)17-9(15)7-16-8-5-4-6-14-10(8)13-19-11(14)18/h4-6H,7H2,1-3H3

Identification Number:10.5258/ecrystals/107
Date Created:06 October 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 formulaC12 H14 N2 O3 S2
Crystal morphology
Crystal systemMonoclinic
Space group symbolP2(1)/c
Cell length a15.521(3)
Cell length b6.8270(10)
Cell length c13.574(3)
Cell angle alpha90.00
Cell angle beta100.06(3)
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit0.0537
R Factor (Obs)0.0393
R Factor (All)0.0679
Weighted R Factor (Obs)0.1033
Weighted R Factor (All)0.1218

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/107)
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Available Files

Final Result

99sot048.CIF12k
99sot048.cml5k

Validation

99sot048_checkcif.htm8k

Refinement

99sot048.res5k
99sot048_xl.lst31k

Solution

99sot048.PRP4k
99sot048_xs.lst39k

Processing

99sot048.HKL397k

Other Files

99sot048.doc45k
99sot048.mol3k
99sot048_ellipsoid.gif17k

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