Information card for entry 1568895

Structure parameters

• Common name: 1-Naph-aminonitrile
• Formula: C25 H20 N2
• Calculated formula: C25 H20 N2
• SMILES: N([C@H](c1c2ccccc2ccc1)C#N)C(c1ccccc1)c1ccccc1
• Title of publication: Chirally and chemically reversible Strecker reaction
• Authors of publication: Machida, Yutaro; Tanaka, Yudai; Masuda, Yuya; Kimura, Aya; Kawasaki, Tsuneomi
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4480 - 4484
• a: 12.3374 ± 0.0003 Å
• b: 6.0658 ± 0.0002 Å
• c: 12.5814 ± 0.0004 Å
• α: 90°
• β: 100.849 ± 0.007°
• γ: 90°
• Cell volume: 924.72 ± 0.05 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No