Molecular and solid-state structure of methyl [2-(acridin-9-ylimino)-3-(tert-butylamino)-4-oxothiazolidin-5-ylidene]acetate

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020415" target="_blank" >RIV/60461373:22310/08:00020415 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Molecular and solid-state structure of methyl [2-(acridin-9-ylimino)-3-(tert-butylamino)-4-oxothiazolidin-5-ylidene]acetate

Popis výsledku v původním jazyce

The molecular and solid-state structures of methyl [2-(acridin-9-ylimino)-3-(tert-butylamino)-4-oxothiazolidin-5-ylidene]acetate (4) were determined by X-ray diffraction, 1H NMR, 13C NMR, CI mass spectroscopy and B3LYP calculations using the basis sets 6-31G(d,p), 6-311+G(d, p) and 6-311++G(2d, 2p). In particular, calculations of long-range heteronuclear coupling constants were found to be extraordinarily indicative for the E/Z configuration of a distal segment. Compound 4 (C23H22N4O3S, Mr = 434.52) crystallized in the P1 space group wherein: a = 11.973(4), b = 12.398(3), c = 15.289(4) ? and a = 85.80(2)°, ? = 73.70(3)°, y = 87.93(2)°, V = 2172.2(11) ?3, Z=4 and calculated density = 1.329 g cm-3. The formation of dimers, chains and the crystal packingbetween the molecules by means of intermolecular hydrogen bonds and ?-? interactions between neighboring acridine moieties are discussed. NMR spectral analysis and quantum chemical calculations were found to be in good agreement

Název v anglickém jazyce

Molecular and solid-state structure of methyl [2-(acridin-9-ylimino)-3-(tert-butylamino)-4-oxothiazolidin-5-ylidene]acetate

Popis výsledku anglicky

The molecular and solid-state structures of methyl [2-(acridin-9-ylimino)-3-(tert-butylamino)-4-oxothiazolidin-5-ylidene]acetate (4) were determined by X-ray diffraction, 1H NMR, 13C NMR, CI mass spectroscopy and B3LYP calculations using the basis sets 6-31G(d,p), 6-311+G(d, p) and 6-311++G(2d, 2p). In particular, calculations of long-range heteronuclear coupling constants were found to be extraordinarily indicative for the E/Z configuration of a distal segment. Compound 4 (C23H22N4O3S, Mr = 434.52) crystallized in the P1 space group wherein: a = 11.973(4), b = 12.398(3), c = 15.289(4) ? and a = 85.80(2)°, ? = 73.70(3)°, y = 87.93(2)°, V = 2172.2(11) ?3, Z=4 and calculated density = 1.329 g cm-3. The formation of dimers, chains and the crystal packingbetween the molecules by means of intermolecular hydrogen bonds and ?-? interactions between neighboring acridine moieties are discussed. NMR spectral analysis and quantum chemical calculations were found to be in good agreement

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

875

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000254765700056

EID výsledku v databázi Scopus

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