Information card for entry 1507379

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: C1(=O)C(CCC1)=CNCc1ccccc1
• Title of publication: Lewis acid-mediated reactions of alkyl azides with alpha,beta-unsaturated ketones.
• Authors of publication: Reddy, D. Srinivasa; Judd, Weston R.; Aubé, Jeffrey
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3899 - 3902
• a: 5.619 ± 0.0011 Å
• b: 17.63 ± 0.004 Å
• c: 10.943 ± 0.002 Å
• α: 90°
• β: 94.254 ± 0.004°
• γ: 90°
• Cell volume: 1081.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No