Information card for entry 1502726

Structure parameters

• Formula: C9 H12 N2 O
• Calculated formula: C9 H12 N2 O
• SMILES: O=C(Nc1ncccc1)C(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: 15.0714 ± 0.001 Å
• b: 9.4669 ± 0.0006 Å
• c: 12.7208 ± 0.0009 Å
• α: 90°
• β: 90.861 ± 0.004°
• γ: 90°
• Cell volume: 1814.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No