Information card for entry 4106043

Structure parameters

• Formula: C23 H27 N O2
• Calculated formula: C23 H27 N O2
• SMILES: [C@H]12CCCC[C@H](C1)C[C@@H](c1ccccc1)N2C(=O)OCc1ccccc1.[C@@H]12CCCC[C@@H](C1)C[C@H](c1ccccc1)N2C(=O)OCc1ccccc1
• 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: 20.8569 ± 0.0004 Å
• b: 7.807 ± 0.0002 Å
• c: 22.9581 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3738.26 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No