Information card for entry 4106044

Structure parameters

• Formula: C29 H31 N O2
• Calculated formula: C29 H31 N O2
• SMILES: c1ccccc1[C@H]1CC[C@@H]2C[C@H](C1)C[C@H](c1ccccc1)N2C(=O)OCc1ccccc1.c1ccccc1[C@@H]1CC[C@H]2C[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: 24.988 ± 0.002 Å
• b: 7.0092 ± 0.0006 Å
• c: 13.0681 ± 0.0011 Å
• α: 90°
• β: 102.997 ± 0.004°
• γ: 90°
• Cell volume: 2230.2 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1339
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.3607
• Weighted residual factors for all reflections included in the refinement: 0.37
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No