Information card for entry 4032783

Structure parameters

• Formula: C18 H20 N2 O
• Calculated formula: C18 H20 N2 O
• SMILES: O(CC)c1c(cc(cc1C)c1nc(c(c(c1)C)C#N)C)C
• Title of publication: Atom-Economical Palladium Carbon-Catalyzed de Novo Synthesis of Trisubstituted Nicotinonitriles.
• Authors of publication: Sarkar, Debayan; Rout, Nilendri; Ghosh, Manoj Kumar; Giri, Santanab; Neue, Kornelius; Reuter, Hans
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 9012 - 9022
• a: 6.8762 ± 0.0004 Å
• b: 14.6452 ± 0.0008 Å
• c: 15.4808 ± 0.0009 Å
• α: 90°
• β: 101.713 ± 0.004°
• γ: 90°
• Cell volume: 1526.51 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No