Crystal and molecular structure of 2,6-dimethyl-3,5-di[N-methyl]carbamoyl-4-[3,4-methoxy]phenyl-l,4-dihydropyridine hemihydrate and 2,6-dimethyl-3,5-di[N-methyl]carbamoyl-4-[furan]1,4-dihydropyridine
| Autor: | Krishnan Ravikumar, Y. S. Sadanandam, M. Bidya Sagar |
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| Rok vydání: | 1999 |
| Předmět: | |
| Zdroj: | Zeitschrift für Kristallographie - Crystalline Materials. 214:850-856 |
| ISSN: | 2196-7105 2194-4946 |
| DOI: | 10.1524/zkri.1999.214.12.850 |
| Popis: | The crystal structures of two dihydropyridines were solved by direct methods and refined by full-matrix least-squares procedure. 2,6-Dimethyl-3,5-di[N-methyl]-carbamoyl-4-[3,4-methoxy]phenyl-1,4-dihydropyridine hemihydrate, C38H50N6O9 (compound 1): monoclinic, space group p21/c, a = 16.940(2) Å, b = 25.757(3) Å, c = 8.922(1) Å, β = 93.03(1)°, V = 3887.4(8) Å3, Z = 4 and dcal = 1.29 Mg m−3, R = 0.063 (Rw = 0.071) for 487 parameters and 3394 observations with I ≤ 3σ(I). 2,6-Di-methyl-3,5-di[N-methyl]-carbamoyl-4-[furan]-l,4-dihydropyridine C15H19N3O3 (compound 2): triclinic, space group P1, a = 7.311(1) Å, b = 7.792(1) Å, c = 13.384(2) Å, α = 90.48(6)°, β = 91.44(6)°, γ = 104.24(7)°, V = 738.7(3) Å3, Z = 4 and dcal = 1.30 Mg m−3, R = 0.062 (Rw = 0.067) for 379 parameters and 1751 observations with I ≥ 3σ(I). Both compounds crystallize with two molecules in the asymmetric unit. In compound 1 these two molecules form a hydrate, thus they can be regarded as a monohydrated dimer. yielding Z = 4 in the unit cell. The dihydropyridine rings are in shallow boat conformation with C4 substitutions are orientated closely towards the ideal bisection of the dihydropyridine ring. The orientations of carbamoyl groups at C3 and C5 are synperiplanar and anticlinal in 1; and are anticlinal in 2. The presence of the furan ring in 2, instead of the aryl ring, affects the orientation of its molecules. In 2, participation of the carbamoyl N atom has significantly changed the hydrogen bonding network. |
| Databáze: | OpenAIRE |
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