Information card for entry 4021619

Structure parameters

• Formula: C40 H48 O14
• Calculated formula: C40 H48 O14
• SMILES: C1([C@@H]2C(=C(C[C@H]3[C@@H]2C(=O)OC3=O)C)[C@H]2[C@@H]1CCCC2)(C(=O)OC)C(=O)OC.C1([C@H]2C(=C(C[C@@H]3[C@H]2C(=O)OC3=O)C)[C@@H]2[C@H]1CCCC2)(C(=O)OC)C(=O)OC
• Title of publication: An Unexpectedly Mild Thermal Alder-Ene-Type Cyclization of Enallenes
• Authors of publication: Katja Närhi; Johan Franzén; Jan-E. Bäckvall
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2914 - 2917
• a: 10.356 ± 0.004 Å
• b: 14.18 ± 0.006 Å
• c: 14.807 ± 0.005 Å
• α: 102.64 ± 0.04°
• β: 103.02 ± 0.04°
• γ: 110.17 ± 0.04°
• Cell volume: 1880.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No