Information card for entry 7204251

Structure parameters

• Formula: C15 H24 I N O2
• Calculated formula: C15 H24 I N O2
• SMILES: IC[C@H]1N2[C@](CC1)(C(=O)C(CC2=O)(C)C)CC(C)C.IC[C@@H]1N2[C@@](CC1)(C(=O)C(CC2=O)(C)C)CC(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: 10.999 ± 0.001 Å
• b: 5.926 ± 0.006 Å
• c: 26.445 ± 0.002 Å
• α: 90°
• β: 99.11 ± 0.01°
• γ: 90°
• Cell volume: 1701.9 ± 1.7 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 5
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections: 2.525
• Goodness-of-fit parameter for all reflections included in the refinement: 3.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No