Molecular and crystal structure of Ac-(Z)-ΔAbu-NMe2 and Ac-DL-Abu-NMe2 as compared to those of related molecules
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| 024 | 7 | 0 | |a 10.1524/zkri.219.4.231.30447 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zkri.219.4.231.30447 | ||
| 245 | 0 | 0 | |a Molecular and crystal structure of Ac-(Z)-ΔAbu-NMe2 and Ac-DL-Abu-NMe2 as compared to those of related molecules |h [Elektronische Daten] |c [Dawid Siodłak, Malgorzata A. Broda, Barbara Rzeszotarska, Edyta Kołodziejczyk, Anna E. Kozioł] |
| 520 | 3 | |a The molecular and crystal structures of two homologous amino acid derivatives: N-acetyl-α,β-dehydro-butyrine N´,N´-dimethylamide (1) and N-acetyl-DL-butyrine N´,N´-dimethylamide (2), have been determined by X-ray crystallography. Similar solid-state association of both compounds is observed; despite different molecular conformation, they form centrosymmetric dimers linked by the intermolecular N-H O hydrogen bonds. The conformation of two crystallographically independent molecules of 1 [with torsion angles ϕ, ψ, χ1 ≈ (-47°, 130°, 3°), respectively] is also characteristic of other related diamides - ΔAla, ΔPhe and ΔLeu - previously studied in the solid state. To analyse whether this conformation is rigid for the free molecule of 1, its fully relaxed (ϕ, ψ) conformational energy map was generated with the ab initio methods. The conformer with the torsion angles ϕ,ψ = -43°, 130°, being very close to the solid-state conformers of usaturated amides, has been found among the energy-minimised structures of this molecule. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Crystallography |2 nationallicence | |
| 690 | 7 | |a Inorganic chemistry |2 nationallicence | |
| 690 | 7 | |a Organic chemistry |2 nationallicence | |
| 700 | 1 | |a Siodłak |D Dawid |4 aut | |
| 700 | 1 | |a Broda |D Malgorzata A. |4 aut | |
| 700 | 1 | |a Rzeszotarska |D Barbara |4 aut | |
| 700 | 1 | |a Kołodziejczyk |D Edyta |4 aut | |
| 700 | 1 | |a Kozioł |D Anna E. |4 aut | |
| 773 | 0 | |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/4(2004-04-01), 231-238 |x 2194-4946 |q 219:4<231 |1 2004 |2 219 |o zkri | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zkri.219.4.231.30447 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zkri.219.4.231.30447 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Siodłak |D Dawid |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Broda |D Malgorzata A. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rzeszotarska |D Barbara |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kołodziejczyk |D Edyta |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kozioł |D Anna E. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/4(2004-04-01), 231-238 |x 2194-4946 |q 219:4<231 |1 2004 |2 219 |o zkri | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||