Information card for entry 2241798

Structure parameters

• Chemical name: 1-Amino-2-oxo-2,5,6,7,8,9-hexahydro-1<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C11 H13 N3 O
• Calculated formula: C11 H13 N3 O
• SMILES: n1(c(=O)c(cc2CCCCCc12)C#N)N
• Title of publication: Crystal structure of 1-amino-2-oxo-2,5,6,7,8,9-hexahydro-1<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Authors of publication: Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1239 - 1241
• a: 8.568 ± 0.0004 Å
• b: 10.0475 ± 0.0004 Å
• c: 11.6778 ± 0.0005 Å
• α: 90°
• β: 103.272 ± 0.004°
• γ: 90°
• Cell volume: 978.46 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes