Information card for entry 4517310

Structure parameters

• Formula: C18 H20 N2
• Calculated formula: C18 H20 N2
• SMILES: n1(ncc2c1[C@H]1[C@@H]3C=C[C@@H](C3)[C@H]1[C@@H]1[C@H]3C=C[C@H](C3)[C@H]21)C.n1(ncc2c1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]1[C@H]1[C@@H]3C=C[C@@H](C3)[C@@H]21)C
• Title of publication: Pd-Catalyzed C‒H Annulation of Five-Membered Heteroaryl Halides with Norbornene Derivatives
• Authors of publication: Padhi, Birakishore; Kang, Geunhee; Kim, Eunmin; Ha, Jeongmin; Kim, Hyun Tae; Lim, Jeewoo; Joo, Jung Min
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 1792 - 1798
• a: 9.2067 ± 0.001 Å
• b: 5.9745 ± 0.0007 Å
• c: 24.769 ± 0.003 Å
• α: 90°
• β: 91.977 ± 0.007°
• γ: 90°
• Cell volume: 1361.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No