Information card for entry 7106887

Structure parameters

• Formula: C19 H14 N2
• Calculated formula: C19 H14 N2
• SMILES: n1c(cc(cc1c1ccccc1)c1ccc(cc1)C#N)C
• Title of publication: Synthesis of 2,4,6-Trisubstituted Pyridines via an Olefin Cross-Metathesis/Heck-Cyclisation-Elimination Sequence
• Authors of publication: Timothy J. Donohoe; John F. Bower; David B. Baker; Jose A. Basutto; Louis K. M. Chan; Peter Gallagher
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10611
• a: 8.0582 ± 0.0002 Å
• b: 9.9181 ± 0.0003 Å
• c: 9.9557 ± 0.0003 Å
• α: 62.2103 ± 0.0015°
• β: 85.9715 ± 0.0014°
• γ: 87.9363 ± 0.0012°
• Cell volume: 702.17 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1224
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No