Formation of derivatives of 5,6-dihydro-1,3-thiazines in the reaction of acetothioacetic acid ethyl ester under the conditions of the Hantzsch synthesis

Vı̄gante, Brigita; Ozols, J.; Mishnev, Anatoly; Дубурс, Г.; Chekavichus, B. S.

doi:10.1007/bf02256924

Cited by 8 publications

(3 citation statements)

References 5 publications

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“…If the MATCH algorithm detects large positional RMSDs for a structure containing either (or both) of these pseudo operators, there is a fair possibility that the symmetry needs raising, or that molecular similarity restraints will be needed (Watkin, 1994). Table 5 lists the bond lengths for QEQRUZ, which has a pseudo centre of The two independent molecules in QEQRUZ (Vigante et al, 2000) overlaid with the best match. Although the molecules are chiral in P2 1 , the best operator is a pseudo centre.…”

Section: Identifying Poor Refinement Using the Structural Similarity mentioning

confidence: 99%

Structure matching: measures of similarity and pseudosymmetry

Collins

Cooper²,

Watkin

2006

J Appl Crystallogr

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A sizeable proportion of structures with Z 0 = 2 are thought to exhibit pseudosymmetry, but establishing the extent of the deviation from true symmetry is problematic. By considering both the conformational similarity between the independent molecules and the way in which they are related in space, assessment of the pseudosymmetry of a structure becomes possible. A method of matching two groups of atoms where both these factors are quantified using CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] is described.

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Section: Identifying Poor Refinement Using the Structural Similarity mentioning

confidence: 99%

Structure matching: measures of similarity and pseudosymmetry

Collins

Cooper²,

Watkin

2006

J Appl Crystallogr

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“…Fig. 7 (CSD refcode QEQRUZ; Vigante et al, 2000) is an example in which the space group must be acentric because the material is chiral, but which has a strong pseudo-centre of inversion relating two independent molecules in the asymmetric unit. The refinement does not proceed smoothly, as revealed by the published bond lengths and angles.…”

Section: Problems With the Normal Equationsmentioning

confidence: 99%

“…The two independent molecules in QEQRUZ (Vigante et al, 2000), overlaid with the best match using CRYSTALS. Although the molecules are chiral in P2 1 , the operator giving the best match between the molecules is a pseudo-centre of symmetry.…”

Section: Figurementioning

confidence: 99%

Structure refinement: some background theory and practical strategies

Watkin

2008

J Appl Cryst

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Most modern small‐molecule refinement programs are based on similar algorithms. Details of these methods are scattered through the literature, sometimes in books that are no longer in print and usually in mathematical detail that makes them unattractive to nonprogrammers. This paper aims to discuss these well established algorithms in nonmathematical language, with the intention of enabling crystallographers to use their favourite programs effectively.

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ChemInform Abstract: Formation of Derivatives of 5,6‐Dihydro‐1,3‐thiazines in the Reaction of Acetothioacetic Acid Ethyl Ester under the Conditions of the Hantzsch Synthesis.

Vı̄gante¹,

Ozols²,

Mishnev³

et al. 2001

ChemInform

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Formation of Derivatives of 5,6-Dihydro-1,3-thiazines in the Reaction of Acetothioacetic Acid Ethyl Ester under the Conditions of the Hantzsch Synthesis.-Title thiazonines (III) are formed by interaction of ester (I) containing a reactive thiocarbonyl group with aromatic aldehydes. A plausible reaction mechanism is proposed. The structures of obtained products are confirmed by spectroscopic data and chemical reaction. -(VIGANTE, B.; OZOLS, J.; MISHNEV, A.; DUBURS, G.; CHEKAVICHUS, B.; Chem.

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Formation of derivatives of 5,6-dihydro-1,3-thiazines in the reaction of acetothioacetic acid ethyl ester under the conditions of the Hantzsch synthesis

Abstract: Derivatives q/ 2H-5,6-dihydro-l,3-thiazine

Cited by 8 publications

References 5 publications

Structure matching: measures of similarity and pseudosymmetry

Structure matching: measures of similarity and pseudosymmetry

Structure refinement: some background theory and practical strategies

ChemInform Abstract: Formation of Derivatives of 5,6‐Dihydro‐1,3‐thiazines in the Reaction of Acetothioacetic Acid Ethyl Ester under the Conditions of the Hantzsch Synthesis.

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