Information card for entry 7159006

Structure parameters

• Chemical name: p-tolualdehyde cyanohydrin
• Formula: C9 H9 N O
• Calculated formula: C9 H9 N O
• SMILES: O[C@@H](c1ccc(cc1)C)C#N
• Title of publication: Asymmetric Strecker reaction at the solid/solid interface.
• Authors of publication: Yoshimura, Yuki; Tanaka, Yudai; Kobayashi, Ryota; Niikura, Kohei; Kawasaki, Tsuneomi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 520 - 524
• a: 7.99688 ± 0.00014 Å
• b: 10.47544 ± 0.00019 Å
• c: 18.8109 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.8 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No