Information card for entry 4104997

Structure parameters

• Formula: C14 H19 N
• Calculated formula: C14 H19 N
• SMILES: [C@@H]12CCC[C@@H](C1)C[C@H](c1ccccc1)N2.[C@H]12CCC[C@H](C1)C[C@@H](c1ccccc1)N2
• Title of publication: Mn(III)-Mediated Reactions of Cyclopropanols with Vinyl Azides: Synthesis of Pyridine and 2-Azabicyclo[3.3.1]non-2-en-1-ol Derivatives
• Authors of publication: Yi-Feng Wang; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12570 - 12572
• a: 5.9335 ± 0.0003 Å
• b: 9.0893 ± 0.0004 Å
• c: 10.6193 ± 0.0005 Å
• α: 85.05 ± 0.002°
• β: 81.807 ± 0.002°
• γ: 79.992 ± 0.002°
• Cell volume: 557.13 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No