Information card for entry 1540584

Structure parameters

• Formula: C21 H29 N O7
• Calculated formula: C21 H29 N O7
• SMILES: O(C(=O)N1C(C(=O)OC(C)(C)C)=CC2=COC(=CCC12)C(=O)OCC)C(C)(C)C
• Title of publication: Towards the Synthesis of Dihydrooxepino[4,3-b]pyrrole-Containing Natural Products via Cope Rearrangement of Vinyl Pyrrole Epoxides.
• Authors of publication: Cameron, Alex; Fisher, Brendan; Fisk, Nicholas; Hummel, Jessica; White, Jonathan M.; Krenske, Elizabeth H.; Rizzacasa, Mark A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 5998 - 6001
• a: 6.1386 ± 0.0002 Å
• b: 8.845 ± 0.0003 Å
• c: 20.0476 ± 0.0007 Å
• α: 100.943 ± 0.003°
• β: 95.193 ± 0.003°
• γ: 92.11 ± 0.003°
• Cell volume: 1062.7 ± 0.06 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0408
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No