Information card for entry 1534102

Structure parameters

• Formula: C15 H17 N3
• Calculated formula: C15 H17 N3
• SMILES: c1(ccccc1/N=C1\CCC2CN1CCC2)C#N
• Title of publication: Total Synthesis of (±)-Eucophylline. A Free-Radical Approach to the Synthesis of the Azabicyclo[3.3.1]nonane Skeleton.
• Authors of publication: Hassan, Haitham; Mohammed, Shireen; Robert, Frédéric; Landais, Yannick
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4518 - 4521
• a: 9.507 ± 0.002 Å
• b: 9.4923 ± 0.0013 Å
• c: 14.387 ± 0.002 Å
• α: 90°
• β: 90.344 ± 0.013°
• γ: 90°
• Cell volume: 1298.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No