Information card for entry 2209559

Structure parameters

• Chemical name: 6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine-5,8-dione
• Formula: C9 H8 N2 O2
• Calculated formula: C9 H8 N2 O2
• SMILES: c12cccnc1NC(=O)CCC2=O
• Title of publication: 6,7,8,9-Tetrahydro-5<i>H</i>-pyrido[2,3-<i>b</i>]azepine-5,8-dione: a hydrogen-bonded dimer structure
• Authors of publication: Gu, Xiao-Dan; Zhou, Fu-Hui; Zhou, Hua; Xu, Jing-Wei; Deng, Jian-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2918 - o2919
• a: 8.2902 ± 0.0011 Å
• b: 8.5284 ± 0.0011 Å
• c: 11.1261 ± 0.0015 Å
• α: 98.155 ± 0.002°
• β: 98.996 ± 0.002°
• γ: 91.754 ± 0.002°
• Cell volume: 767.98 ± 0.18 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes