Information card for entry 4035156

Structure parameters

• Formula: C23 H25 N Se
• Calculated formula: C23 H25 N Se
• SMILES: [Se]=C1N(C[C@@H]([C@]1([C@H](c1ccccc1)C=C)CC=C)c1ccccc1)C
• Title of publication: Selenolactams as Synthetic Intermediates for the Synthesis of Polycyclic Amines via Seleno-Claisen Rearrangements.
• Authors of publication: Shibahara, Fumitoshi; Suzuki, Masafumi; Kubota, Saki; Fukunaga, Tomoki; Udagawa, Taro; Murai, Toshiaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3078 - 3089
• a: 9.3307 ± 0.0006 Å
• b: 13.3778 ± 0.0009 Å
• c: 15.3562 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.8 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0293
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No