Information card for entry 7130277

Structure parameters

• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: O=C(Nc1c2ncccc2ccc1)[C@H]1[C@@H](CC#N)C[C@H]1CC#N
• Title of publication: Diastereoselective palladium-catalyzed C(sp3)–H cyanomethylation of amino acid and carboxylic acid derivatives
• Authors of publication: Garai, Sumit; Ghosh, Krishna Gopal; Biswas, Ashik; Chowdhury, Sushobhan; Sureshkumar, Devarajulu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.4867 ± 0.0003 Å
• b: 12.6562 ± 0.0005 Å
• c: 14.6198 ± 0.0006 Å
• α: 90°
• β: 98.911 ± 0.004°
• γ: 90°
• Cell volume: 1551.35 ± 0.11 ų
• Cell temperature: 295.9 ± 0.6 K
• Ambient diffraction temperature: 295.9 ± 0.6 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: 0.0672
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No