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2-(Acetylmethylene)-3,5-diphenyl-1,3-thiazolidin-4-one

Sample Originator: J. C. Palacios, I. Lopez, J. L. Jimenez, P. Cintas, J. Diaz, M. Avalos, R. Babiano and Michael B. Hursthouse.

Data Collection: Mark E. Light

Structure Determination: Mark E. Light.

C18H15N1O2S1

InChI=1/C18H15NO2S/c1-13(20)12-16-19(15-10-6-3-7-11-15)18(21)17(22-16)14-8-4-2-5-9-14/h2-12,17H,1H3/b16-12-/t17-/m1/s1

Identification Number:10.5258/ecrystals/49
Controlled Keywords:cycloadditions, 1,3-dicarbonyl compounds, mesoionics, tautomerism, thioisomünchnones
Date Created:01 October 2002
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Depositor Comments

This work describes the reactivity of 2-alkyl thioisomünchnones, exemplified here by the 2-methyl derivative, which behaves as nucleophile in the presence of both aliphatic and aromatic acid chlorides to give 2-heteroaryl ketones or 2-heteroaryl-1,3-diketones, respectively. However, 2-alkyl thioisomünchnones exhibit its characteristic 1,3-dipole behavior toward unsaturated systems.

Data collection parameters

Chemical formulaC18 H15 N O2 S
Crystal morphology
Crystal systemMonoclinic
Space group symbolP21/c
Cell length a5.4079(9)
Cell length b16.685(3)
Cell length c16.587(3)
Cell angle alpha90.00
Cell angle beta89.04
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0824
R Factor (All)0.1122
Weighted R Factor (Obs)0.2176
Weighted R Factor (All)0.2481

Citation: Palacios, J. C. and Lopez, I. and Jimenez, J. L. and Cintas, P. and Diaz, J. and Avalos, M. and Babiano, R. and Hursthouse, Michael B. and Light, Mark E. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/49)
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Available Files

Final Result

02ESP301.CIF12k
02ESP301.cml6k

Validation

02ESP301_checkcif.htm9k

Refinement

02ESP301.RES7k
02esp301_xl.LST35k

Solution

02esp301.PRP8k

Processing

02ESP301.htm5k
02esp301.HKL122k

Other Files

02ESP301.doc87k
02ESP301.mol3k
02ESP301_ellipsoid.gif18k

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