Information card for entry 2226532

Structure parameters

• Chemical name: 2-(Bicyclo[2.2.1]hept-5-en-2-yl)-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Formula: C14 H14 N2
• Calculated formula: C14 H14 N2
• SMILES: [nH]1c(cc2cccnc12)[C@H]1[C@@H]2C=C[C@H](C1)C2.[nH]1c(cc2cccnc12)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Title of publication: 2-(Bicyclo[2.2.1]hept-5-en-2-yl)-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Authors of publication: Selig, Roland; Schollmeyer, Dieter; Albrecht, Wolfgang; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1800
• a: 7.7837 ± 0.0012 Å
• b: 8.9867 ± 0.0014 Å
• c: 15.973 ± 0.003 Å
• α: 90°
• β: 96.408 ± 0.008°
• γ: 90°
• Cell volume: 1110.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes