Information card for entry 4024285

Structure parameters

• Formula: C19 H23 N O5
• Calculated formula: C19 H23 N O5
• SMILES: O([C@@H]1[C@@]2(C(=O)C(=O)N(CC)CC)c3c(O[C@H]2CC(=O)C1)cccc3)C.O([C@H]1[C@]2(C(=O)C(=O)N(CC)CC)c3c(O[C@@H]2CC(=O)C1)cccc3)C
• Title of publication: Benzofurans as Efficient Dienophiles in Normal Electron Demand [4 + 2] Cycloadditions
• Authors of publication: Nathalie Chopin; Hélène Gérard; Isabelle Chataigner; Serge R. Piettre
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1237 - 1246
• a: 12.3707 ± 0.0009 Å
• b: 11.5748 ± 0.0009 Å
• c: 25.612 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3667.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No