Information card for entry 1549905

Structure parameters

• Chemical name: HFP1255
• Formula: C16 H22 O4
• Calculated formula: C16 H22 O4
• SMILES: O=C(OC)C1(CC[C@H]2C=CCCC=C[C@@H]2C1)C(=O)OC.O=C(OC)C1(CC[C@@H]2C=CCCC=C[C@H]2C1)C(=O)OC
• Title of publication: Ni-Catalysed Intramolecular [4+4]-cycloadditions of bis-dienes towards eight-membered fused bicyclic systems: a combined experimental and computational study
• Authors of publication: Llorente, Nuria; Fernández-Pérez, Héctor; Bauzá, Antonio; Frontera, Antonio; Vidal-Ferran, Anton
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 5251
• a: 6.2605 ± 0.0004 Å
• b: 9.8392 ± 0.0006 Å
• c: 12.7844 ± 0.0007 Å
• α: 67.7938 ± 0.0014°
• β: 88.4599 ± 0.0015°
• γ: 84.1325 ± 0.0016°
• Cell volume: 725.21 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No