Information card for entry 1507084

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O[C@H]1[C@@H](N[C@H](C#N)c2ccccc2)c2c(C1)cccc2
• Title of publication: Epimerization of diastereomeric alpha-amino nitriles to single stereoisomers in the solid state.
• Authors of publication: Sakurai, Rumiko; Suzuki, Shuji; Hashimoto, Junichi; Baba, Manabu; Itoh, Osamu; Uchida, Akira; Hattori, Tetsutaro; Miyano, Sotaro; Yamaura, Masanori
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2241 - 2244
• a: 5.7296 ± 0.0012 Å
• b: 11.8879 ± 0.0019 Å
• c: 5.0674 ± 0.0008 Å
• α: 100.472 ± 0.013°
• β: 92.263 ± 0.016°
• γ: 83.228 ± 0.015°
• Cell volume: 336.98 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No