Information card for entry 1518843

Structure parameters

• Common name: lm1HF1027B
• Chemical name: 4aba
• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: [C@@H]1(C(=C\N2C(=O)OCC2)/CC[C@@](C)(c2ccccc2)O1)c1ccccc1.[C@H]1(C(=C\N2C(=O)OCC2)/CC[C@](C)(c2ccccc2)O1)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: 6.0325 ± 0.0007 Å
• b: 20.594 ± 0.002 Å
• c: 14.3515 ± 0.0015 Å
• α: 90°
• β: 97.425 ± 0.005°
• γ: 90°
• Cell volume: 1768 ± 0.3 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: 0.0796
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No