/ 0 is reported. In the crystal 1 adopts a conformation with a Z(trane) tertiary (thioacetyl pyrr... more / 0 is reported. In the crystal 1 adopts a conformation with a Z(trane) tertiary (thioacetyl pyrrolidine) thioamide bond and torsion angles (a2 = -73.2'. Y, = 151.9'. @s = 83.5'. Ys = 5.6') which are rather close to the values of a type II btum. The sulfur atom of the thioacetyl group is the acceptor of a h-4 intramolecular H-bond. Based on 400 MHz 'H and W NMR studies, including 'H NOE experiments, the conformational equilibrium in CDCl, solution is dominated by the conformer which is present in the crystal. The chiroptical properties of 1 are also discussed, in comparison to those of mono-and dithionated models of ptums.
A new macrocyclic host compound 2 having an octamethylsubstituted cyclophane structure with two i... more A new macrocyclic host compound 2 having an octamethylsubstituted cyclophane structure with two intra-annular carboxylic acid functions has beensynthesized. The properties of crystalline inclusion formation are studied and X-ray crystalstructures of three inclusion ...
1,1'-Binaphthyl-2,2'-dicarboxylic acid (1) forms crystalline inclusion compounds with 1-PrOH (2: ... more 1,1'-Binaphthyl-2,2'-dicarboxylic acid (1) forms crystalline inclusion compounds with 1-PrOH (2: 1) and t-BuOH (1:1). X-ray crystal structures of the two inclusion compounds are reported. Crystals of 1.1-PrOH (2: 1) show triclinic (Pi) symmetry with the unit cell dimensions a = 10.160(1), b = 14.050(2), c = 15.167(1)/~, ~ = 100.37(1), fl = 104.40(1), and ~ = 94.82(1) °. Crystals of 1.t-BuOH (1:I) are monoclinic (P21/n) with the cell dimensions a = 10.603(5), b = 14.377(4), c = 15.664(7)/~, fl = 104.24(4) °. In both structures, H-bonded loops involving host --COOH functions and guest --OH groups establish the supramolecular association. They relate these coordinatoclathrates to previous alcohol inclusions of 1. Due to the unusual 2:1 (host:guest) stoichiometry, additional dimerAike interactions between --COOH groups of host molecules are found in the 1-PrOH inclusion compound. From the point of view of topology these structures can be referred to as channel inclusion compounds.
ABSTRACT Előállítottunk 24 vegyületet, ezek közül 17 kristályszerkezetet határoztunk meg. 6 esetb... more ABSTRACT Előállítottunk 24 vegyületet, ezek közül 17 kristályszerkezetet határoztunk meg. 6 esetben figyeltünk meg Piedfort képződést, három esetben találtunk asszociátumot. A C60 és C70 kokrisztallizációja egy esetben új módosulatot, a p-Br es p-Cl vegyületek esetében a fullerén új komplexét, illetve zárványát adta. A trisz(p-jódfenoxi)-triazin a Magyarországon mért legkisebb szerves kristály (10 mikron). Ab initio szerkezetmeghatározási módszert alkalmaztunk (''charge-flipping''). A vendég-molekulák cserereakcióinak elemi lépésre bontásaként a kristályszerkezet ''bomlását'' eliminációs reakcióként látjuk. A metil-etil-ketont (MEK) tartalmazó izoftálsav-származék kristály hasonló rendezetlenséget mutat, mint az etilacetát-MEK keverék, szemben a rendezett dietil-ketonból növesztettel. A C--H ... O hidrogénhidak szeepét taglaló cikk, ill. predikció eredményeként megkezdtük foszfolének szerkezetvizsgálatát. Első eredmény egy víz molekulát tartalmazó asszociátum izolálása és leírása. A Meloxicam:mannóz kokrisztallizációból nyert apró kristályokat a drug triklin formájaként azonosítottuk. Szilárdfázisú reakciót igazoltunk ribóz származékok és alkáli sók közt. A komponensek őrlésével is igazoltuk, hogy e komplexek ''zöld kémiai'' uton előállíthatóak. Ezek némelyike élettani jelentőségű lehet. A szintéziseken túl elvégeztük 3 tucat kristály szerkezetmeghatározását. Eddig 14 cikk jelent meg (IF összeg kb. 30), tartottunk 4 meghívott előadást és közel egy tucat posztert. | We have prepared 24 new compound, 17 of which was characterized by XRD. In 6 cases we observed Piedfort formation, in 3 we found associations. Co-crystallization with C60 and C70 yielded to new polymorphs and new inclusions in the cases of the p-Br and p-Cl derivatives. Tris-p-iodophenoxy-triazine is the smallest organic crystal ever measured in Hungary (10 micron). We applied new ab initio structure solution methods (charge flipping). Guest exchange reactions were disassembled into elementary steps and decomposition of inclusions is seen as the elimination reactions do. An isophtalic acid derivative inclusion with methyl-ethyl keton shows similiar disorder to the one obtained from MEK / ethyl acetate mixture while diethyl keton inclusion is perfectly ordered. Apaper alluding to the role of C-H..O H-bridges and prediction led to structure determination of some phospholenes. Firts result was the isolation and description of a water adduct. Crystal structure of a cocrystallized meloxicam:mannose mixture was identified as the triclinic drug form. We confirmed a solid state reaction between riboise derivatives and alkaline salts. Milling of the components proved that these can be easily prepared by ''green chemistry''. Some of these might be physiological importance. Apart from the synthetic work we did about 3 dozens of crystal structure determinations, also published 14 papers (impact factor sum ca. 30) hitherto, had 4 invited lectures and some 12 posters.
ABSTRACT A series of 1-alkyl-3-methyl-2,5-dihydro-1H-phosphole oxides were converted to the corre... more ABSTRACT A series of 1-alkyl-3-methyl-2,5-dihydro-1H-phosphole oxides were converted to the corresponding phosphole oxides that, by the Diels–Alder reaction with N-maleimide derivatives or with another unit of phosphole oxide, yielded trapped phosphole oxides or phosphole oxide dimers, respectively, as new 7-phosphanorbornene 7-oxides. The stereostructures of three derivatives were evaluated by single crystal X-ray analysis. The regio- and stereospecific dimerization was studied by B3LYP/6-31G(d,p) quantum chemical calculations, whose results were in accord with syntheses. Novel mechanistic features were explored. The geometrical data obtained by single crystal X-ray analysis validated the results of quantum chemical calculations, as the deviation was less than 3%.
New Terpenoid Hosts for Chiral Recognition: Crystal Structure and Molecular Modeling Study of an ... more New Terpenoid Hosts for Chiral Recognition: Crystal Structure and Molecular Modeling Study of an Inclusion Complex with (S)-(+)-Phenyloxirane -(description of a new type of optically active inclusion host derived from natural camphor enabling optical resolution of chiral compounds via cocrystallization; structural rationale of an inclusion complex with (S)-phenyloxirane and molecular modeling studies). -(KORKAS, P. P.; WEBER, E.; CZUGLER, M.; NARAY-SZABO, G.; J. Chem. Soc., Chem.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 1981
CTHIoN402S, M r = 214.25, monoclinic, P2~/c, a = 9.912(1), b = 7.530(1), c = 24.496(2)A, fl = 95.... more CTHIoN402S, M r = 214.25, monoclinic, P2~/c, a = 9.912(1), b = 7.530(1), c = 24.496(2)A, fl = 95.32 (1) °, V = 1820.4 (6)A 3, D c = 1.563 Mg m -3, Z = 8 (two molecules in the asymmetric unit), F(000) = 896. The final R = 0.045 for 3331 intensities.
/ 0 is reported. In the crystal 1 adopts a conformation with a Z(trane) tertiary (thioacetyl pyrr... more / 0 is reported. In the crystal 1 adopts a conformation with a Z(trane) tertiary (thioacetyl pyrrolidine) thioamide bond and torsion angles (a2 = -73.2'. Y, = 151.9'. @s = 83.5'. Ys = 5.6') which are rather close to the values of a type II btum. The sulfur atom of the thioacetyl group is the acceptor of a h-4 intramolecular H-bond. Based on 400 MHz 'H and W NMR studies, including 'H NOE experiments, the conformational equilibrium in CDCl, solution is dominated by the conformer which is present in the crystal. The chiroptical properties of 1 are also discussed, in comparison to those of mono-and dithionated models of ptums.
A new macrocyclic host compound 2 having an octamethylsubstituted cyclophane structure with two i... more A new macrocyclic host compound 2 having an octamethylsubstituted cyclophane structure with two intra-annular carboxylic acid functions has beensynthesized. The properties of crystalline inclusion formation are studied and X-ray crystalstructures of three inclusion ...
1,1'-Binaphthyl-2,2'-dicarboxylic acid (1) forms crystalline inclusion compounds with 1-PrOH (2: ... more 1,1'-Binaphthyl-2,2'-dicarboxylic acid (1) forms crystalline inclusion compounds with 1-PrOH (2: 1) and t-BuOH (1:1). X-ray crystal structures of the two inclusion compounds are reported. Crystals of 1.1-PrOH (2: 1) show triclinic (Pi) symmetry with the unit cell dimensions a = 10.160(1), b = 14.050(2), c = 15.167(1)/~, ~ = 100.37(1), fl = 104.40(1), and ~ = 94.82(1) °. Crystals of 1.t-BuOH (1:I) are monoclinic (P21/n) with the cell dimensions a = 10.603(5), b = 14.377(4), c = 15.664(7)/~, fl = 104.24(4) °. In both structures, H-bonded loops involving host --COOH functions and guest --OH groups establish the supramolecular association. They relate these coordinatoclathrates to previous alcohol inclusions of 1. Due to the unusual 2:1 (host:guest) stoichiometry, additional dimerAike interactions between --COOH groups of host molecules are found in the 1-PrOH inclusion compound. From the point of view of topology these structures can be referred to as channel inclusion compounds.
ABSTRACT Előállítottunk 24 vegyületet, ezek közül 17 kristályszerkezetet határoztunk meg. 6 esetb... more ABSTRACT Előállítottunk 24 vegyületet, ezek közül 17 kristályszerkezetet határoztunk meg. 6 esetben figyeltünk meg Piedfort képződést, három esetben találtunk asszociátumot. A C60 és C70 kokrisztallizációja egy esetben új módosulatot, a p-Br es p-Cl vegyületek esetében a fullerén új komplexét, illetve zárványát adta. A trisz(p-jódfenoxi)-triazin a Magyarországon mért legkisebb szerves kristály (10 mikron). Ab initio szerkezetmeghatározási módszert alkalmaztunk (''charge-flipping''). A vendég-molekulák cserereakcióinak elemi lépésre bontásaként a kristályszerkezet ''bomlását'' eliminációs reakcióként látjuk. A metil-etil-ketont (MEK) tartalmazó izoftálsav-származék kristály hasonló rendezetlenséget mutat, mint az etilacetát-MEK keverék, szemben a rendezett dietil-ketonból növesztettel. A C--H ... O hidrogénhidak szeepét taglaló cikk, ill. predikció eredményeként megkezdtük foszfolének szerkezetvizsgálatát. Első eredmény egy víz molekulát tartalmazó asszociátum izolálása és leírása. A Meloxicam:mannóz kokrisztallizációból nyert apró kristályokat a drug triklin formájaként azonosítottuk. Szilárdfázisú reakciót igazoltunk ribóz származékok és alkáli sók közt. A komponensek őrlésével is igazoltuk, hogy e komplexek ''zöld kémiai'' uton előállíthatóak. Ezek némelyike élettani jelentőségű lehet. A szintéziseken túl elvégeztük 3 tucat kristály szerkezetmeghatározását. Eddig 14 cikk jelent meg (IF összeg kb. 30), tartottunk 4 meghívott előadást és közel egy tucat posztert. | We have prepared 24 new compound, 17 of which was characterized by XRD. In 6 cases we observed Piedfort formation, in 3 we found associations. Co-crystallization with C60 and C70 yielded to new polymorphs and new inclusions in the cases of the p-Br and p-Cl derivatives. Tris-p-iodophenoxy-triazine is the smallest organic crystal ever measured in Hungary (10 micron). We applied new ab initio structure solution methods (charge flipping). Guest exchange reactions were disassembled into elementary steps and decomposition of inclusions is seen as the elimination reactions do. An isophtalic acid derivative inclusion with methyl-ethyl keton shows similiar disorder to the one obtained from MEK / ethyl acetate mixture while diethyl keton inclusion is perfectly ordered. Apaper alluding to the role of C-H..O H-bridges and prediction led to structure determination of some phospholenes. Firts result was the isolation and description of a water adduct. Crystal structure of a cocrystallized meloxicam:mannose mixture was identified as the triclinic drug form. We confirmed a solid state reaction between riboise derivatives and alkaline salts. Milling of the components proved that these can be easily prepared by ''green chemistry''. Some of these might be physiological importance. Apart from the synthetic work we did about 3 dozens of crystal structure determinations, also published 14 papers (impact factor sum ca. 30) hitherto, had 4 invited lectures and some 12 posters.
ABSTRACT A series of 1-alkyl-3-methyl-2,5-dihydro-1H-phosphole oxides were converted to the corre... more ABSTRACT A series of 1-alkyl-3-methyl-2,5-dihydro-1H-phosphole oxides were converted to the corresponding phosphole oxides that, by the Diels–Alder reaction with N-maleimide derivatives or with another unit of phosphole oxide, yielded trapped phosphole oxides or phosphole oxide dimers, respectively, as new 7-phosphanorbornene 7-oxides. The stereostructures of three derivatives were evaluated by single crystal X-ray analysis. The regio- and stereospecific dimerization was studied by B3LYP/6-31G(d,p) quantum chemical calculations, whose results were in accord with syntheses. Novel mechanistic features were explored. The geometrical data obtained by single crystal X-ray analysis validated the results of quantum chemical calculations, as the deviation was less than 3%.
New Terpenoid Hosts for Chiral Recognition: Crystal Structure and Molecular Modeling Study of an ... more New Terpenoid Hosts for Chiral Recognition: Crystal Structure and Molecular Modeling Study of an Inclusion Complex with (S)-(+)-Phenyloxirane -(description of a new type of optically active inclusion host derived from natural camphor enabling optical resolution of chiral compounds via cocrystallization; structural rationale of an inclusion complex with (S)-phenyloxirane and molecular modeling studies). -(KORKAS, P. P.; WEBER, E.; CZUGLER, M.; NARAY-SZABO, G.; J. Chem. Soc., Chem.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 1981
CTHIoN402S, M r = 214.25, monoclinic, P2~/c, a = 9.912(1), b = 7.530(1), c = 24.496(2)A, fl = 95.... more CTHIoN402S, M r = 214.25, monoclinic, P2~/c, a = 9.912(1), b = 7.530(1), c = 24.496(2)A, fl = 95.32 (1) °, V = 1820.4 (6)A 3, D c = 1.563 Mg m -3, Z = 8 (two molecules in the asymmetric unit), F(000) = 896. The final R = 0.045 for 3331 intensities.
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Papers by Matyas Czugler