Information card for entry 1502723

Structure parameters

• Formula: C8 H10 N2 O
• Calculated formula: C8 H10 N2 O
• SMILES: O=C(Nc1nc(ccc1)C)C
• 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: 7.76 ± 0.0004 Å
• b: 8.5323 ± 0.0004 Å
• c: 12.8473 ± 0.0006 Å
• α: 86.484 ± 0.003°
• β: 86.143 ± 0.004°
• γ: 70.363 ± 0.003°
• Cell volume: 798.66 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No