Abstract
The title compound, C21H21N3O2, was obtained following a five-step synthetic procedure yielding weakly diffracting rod and needle-shaped crystals which crystallized concomitantly. Structural analysis of a rod-shaped crystal showed that the central seven-membered heterocyclic ring adopts a conformation that is perhaps best described as a distorted boat, with the H-bearing (CH2 and NH) atoms lying well out of the least-squares mean plane fitted through the other five atoms in the ring (r.m.s. deviation 0.075 Å). In the crystal, the compound packs as a twisted chain, which propagates along the b axis by means of an R 12(6) motif formed by one of the carbonyl O atoms acting as a bifurcated acceptor in an N - H⋯O and C - H⋯O inter-action. No diffraction was observed from the needle-shaped crystals.
Original language | English (US) |
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Pages (from-to) | o625 |
Journal | Acta Crystallographica Section E: Structure Reports Online |
Volume | 66 |
Issue number | 3 |
DOIs | |
State | Published - 2010 |
Keywords
- Data-to-parameter ratio = 11.4
- Mean σ(C-C) = 0.004 Å
- R factor = 0.065
- Single-crystal X-ray study
- T = 100 K
- WR factor = 0.181
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics