Information card for entry 2019842

Structure parameters

• Common name: 4-(Pyridin-3-yl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Chemical name: <i>N</i>-(Pyridin-3-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)N1c1cnccc1)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: 23.24 ± 0.004 Å
• b: 9.4869 ± 0.0015 Å
• c: 10.7258 ± 0.0017 Å
• α: 90°
• β: 105.82 ± 0.002°
• γ: 90°
• Cell volume: 2275.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes