Information card for entry 7110414

Structure parameters

• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: n1(c(CC(C)C)c2OC(=O)CC(CC(=O)c2c1)(C)C)C(=O)C
• Title of publication: An unusual ring expansion from the Zav’yalov pyrrole synthesis: formation of oxacino[2,3-c]pyrroles
• Authors of publication: Gabbutt, Christopher D.; Hepworth, John D.; Mark Heron, B.; Elsegood, Mark R. J.; Clegg, William
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 289
• a: 7.754 ± 0.0011 Å
• b: 8.8328 ± 0.0012 Å
• c: 12.476 ± 0.002 Å
• α: 78.53 ± 0.014°
• β: 89.25 ± 0.012°
• γ: 81.025 ± 0.009°
• Cell volume: 827 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1072
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No