Information card for entry 1518844

Structure parameters

• Common name: lm1iv2-O11-3
• Chemical name: 4aha
• Formula: C25 H27 N O3
• Calculated formula: C25 H27 N O3
• SMILES: O1[C@@H](C(=C\N2CCOC2=O)/C[C@@H]2CCCC[C@]12c1ccccc1)c1ccccc1.O1[C@H](C(=C\N2CCOC2=O)/C[C@H]2CCCC[C@@]12c1ccccc1)c1ccccc1
• Title of publication: Gold(i)-catalyzed [2 + 2 + 2] cycloaddition of allenamides, alkenes and aldehydes: a straightforward approach to tetrahydropyrans
• Authors of publication: Faustino, Hélio; Varela, Iván; Mascareñas, José L.; López, Fernando
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2903
• a: 10.6026 ± 0.0004 Å
• b: 12.0053 ± 0.0004 Å
• c: 16.5199 ± 0.0006 Å
• α: 90°
• β: 105.806 ± 0.002°
• γ: 90°
• Cell volume: 2023.27 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No