Information card for entry 1502730

Structure parameters

• Formula: C16 H20 N2 O
• Calculated formula: C16 H20 N2 O
• SMILES: O=C(Nc1ncccc1)C12CC3CC(C1)CC(C2)C3
• Title of publication: Self-organization of 2-acylaminopyridines in the solid state and in solution.
• Authors of publication: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 38
• Pages of publication: 10421 - 10426
• a: 9.8846 ± 0.0002 Å
• b: 27.5538 ± 0.0006 Å
• c: 9.9296 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2704.41 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No