Information card for entry 1515255

Structure parameters

• Formula: C8 H12 N O2
• Calculated formula: C8 H12 N O2
• SMILES: O=[N]1[C@H]2CCC[C@@H]1CC(=O)C2
• Title of publication: Catalytic aerobic production of imines en route to mild, green, and concise derivatizations of amines
• Authors of publication: Sonobe, Toshiaki; Oisaki, Kounosuke; Kanai, Motomu
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3249
• a: 7.3754 ± 0.0002 Å
• b: 11.0558 ± 0.0003 Å
• c: 9.6355 ± 0.0003 Å
• α: 90°
• β: 105.863 ± 0.0017°
• γ: 90°
• Cell volume: 755.77 ± 0.04 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No