Information card for entry 4025699

Structure parameters

• Formula: C12 H15 N5 O
• Calculated formula: C12 H15 N5 O
• SMILES: n1n(nnc1c1ccccc1)CN1CCOCC1
• Title of publication: NMR Study of the Tautomeric Behavior of N-(α-Aminoalkyl)tetrazoles
• Authors of publication: Alan R. Katritzky; Bahaa El-Dien M. El-Gendy; Bogdan Draghici; C. Dennis Hall; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6468 - 6476
• a: 19.7973 ± 0.0019 Å
• b: 5.06 ± 0.0004 Å
• c: 12.4821 ± 0.0011 Å
• α: 90°
• β: 100.964 ± 0.004°
• γ: 90°
• Cell volume: 1227.56 ± 0.19 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No