Information card for entry 4028464

Structure parameters

• Formula: C8 H11 N3 O
• Calculated formula: C8 H11 N3 O
• SMILES: O=C(Nc1ncccc1)NCC
• Title of publication: Association of N-(Pyridin-2-yl),N'-substituted Ureas with 2-Amino-1,8-naphthyridines and Benzoates: NMR and Quantum Chemical Studies of the Substituent Effect on Complexation
• Authors of publication: Borys Ośmiałowski; Karina Mroczyńska; Erkki Kolehmainen; Magdalena Kowalska; Arto Valkonen; Marek Pietrzak; Kari Rissanen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7582 - 7593
• a: 12.1734 ± 0.0004 Å
• b: 5.0975 ± 0.0002 Å
• c: 13.3805 ± 0.0004 Å
• α: 90°
• β: 97.547 ± 0.002°
• γ: 90°
• Cell volume: 823.12 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No