Information card for entry 2019841

Structure parameters

• Common name: 4-(Pyridin-2-yl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Chemical name: <i>N</i>-(Pyridin-2-yl)-<i>exo</i>-norbornene-5,6-dicarboximide
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ncccc1)C3
• Title of publication: Exoconformers ofN-(pyridin-2-yl)- andN-(pyridin-3-yl)norbornene-5,6-dicarboximide crystals
• Authors of publication: Vazquez-Vuelvas, Oscar F.; Hernández-Madrigal, Julia V.; Pineda-Contreras, Armando; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Morales-Morales, David
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 8.4147 ± 0.0003 Å
• b: 9.1827 ± 0.0003 Å
• c: 15.2673 ± 0.0005 Å
• α: 87.174 ± 0.003°
• β: 89.87 ± 0.003°
• γ: 83.631 ± 0.003°
• Cell volume: 1170.99 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes