Information card for entry 1503484

Structure parameters

• Formula: C21 H30 N2 O4
• Calculated formula: C21 H30 N2 O4
• SMILES: C[C@@H]1CCCC[C@]21[C@@H]([C@@H]([C@@H]([C@H](O2)C)C)NC(=O)c1ccc(cc1)N(=O)=O)C
• Title of publication: The Prins reaction using ketones: rationalization and application toward the synthesis of the portentol skeleton.
• Authors of publication: Jacolot, Maiwenn; Jean, Mickael; Levoin, Nicolas; van de Weghe, Pierre
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 58 - 61
• a: 12.57 ± 0.003 Å
• b: 12.57 Å
• c: 23.061 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3155.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No