Information card for entry 1518845

Structure parameters

• Common name: lm1HF1105B
• Chemical name: 4aia
• Formula: C24 H25 N O3
• Calculated formula: C24 H25 N O3
• SMILES: O1[C@H](C(=C\N2C(=O)OCC2)/C[C@@H]2[C@@]1(C)c1ccccc1CC2)c1ccccc1.O1[C@@H](C(=C\N2C(=O)OCC2)/C[C@H]2[C@]1(C)c1ccccc1CC2)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: 19.6584 ± 0.0005 Å
• b: 6.7792 ± 0.0002 Å
• c: 14.62 ± 0.0004 Å
• α: 90°
• β: 104.609 ± 0.001°
• γ: 90°
• Cell volume: 1885.39 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No