Information card for entry 7204253

Structure parameters

• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: O=C1NC2(C(=O)CC1)CCC(CC2)C(C)(C)C
• Title of publication: Synthesis of 6-alkyl analogues of the 1-azabicyclo[4.3.0]nonan-2-one system by a strategy of geminal acylation and Beckmann rearrangement
• Authors of publication: Christine E. Elliott; David O. Miller; D. Jean Burnell
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 217 - 226
• a: 20.714 ± 0.001 Å
• b: 6.033 ± 0.001 Å
• c: 21.606 ± 0.001 Å
• α: 90°
• β: 90 ± 0.5°
• γ: 90°
• Cell volume: 2700 ± 0.5 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections: 3.464
• Goodness-of-fit parameter for all reflections included in the refinement: 4.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No