Information card for entry 2239960

Structure parameters

• Chemical name: 3-(3-Oxo-2,3,4,4a,5,6-hexahydrobenzo[<i>h</i>]cinnolin-2-yl)propionic acid
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: O=C1N(N=C2C(C1)CCc1c2cccc1)CCC(=O)O
• Title of publication: Crystal structure of 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[<i>h</i>]cinnolin-2-yl)propionic acid
• Authors of publication: Meneghetti, Fiorella; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1088 - o1089
• a: 11.217 ± 0.004 Å
• b: 11.668 ± 0.004 Å
• c: 12.11 ± 0.004 Å
• α: 79.22 ± 0.01°
• β: 64.62 ± 0.01°
• γ: 68.63 ± 0.009°
• Cell volume: 1332.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2852
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes