Information card for entry 4106042

Structure parameters

• Formula: C20 H21 N O
• Calculated formula: C20 H21 N O
• SMILES: c1ccccc1[C@H]1C[C@]2(C[C@@H](C1)CC(=N2)c1ccccc1)O.c1ccccc1[C@@H]1C[C@@]2(C[C@H](C1)CC(=N2)c1ccccc1)O
• Title of publication: Mn(III)-Mediated Formal [3+3]-Annulation of Vinyl Azides and Cyclopropanols: A Divergent Synthesis of Azaheterocycles
• Authors of publication: Yi-Feng Wang; Kah Kah Toh; Eileen Pei Jian Ng; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6411 - 6421
• a: 10.1969 ± 0.0004 Å
• b: 12.1806 ± 0.0005 Å
• c: 13.2273 ± 0.0005 Å
• α: 76.674 ± 0.002°
• β: 89.632 ± 0.002°
• γ: 82.685 ± 0.002°
• Cell volume: 1585.19 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No