Information card for entry 4033533

Structure parameters

• Formula: C27 H27 N Se
• Calculated formula: C27 H27 N Se
• SMILES: [Se]=C1N(C[C@H]([C@]1(Cc1ccccc1)[C@@H](c1ccccc1)C=C)c1ccccc1)C.[Se]=C1N(C[C@@H]([C@@]1(Cc1ccccc1)[C@H](c1ccccc1)C=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: 11.659 ± 0.003 Å
• b: 16.597 ± 0.004 Å
• c: 12.868 ± 0.003 Å
• α: 90°
• β: 115.964 ± 0.003°
• γ: 90°
• Cell volume: 2238.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No