Information card for entry 1560015

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O=C(O)C(CC1CCCCC1)(CC=C)c1ccccc1
• Title of publication: Photoredox-enabled 1,2-dialkylation of α-substituted acrylates via Ireland‒Claisen rearrangement
• Authors of publication: Kleinmans, Roman; Will, Leon E.; Schwarz, J. Luca; Glorius, Frank
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2816 - 2822
• a: 8.3649 ± 0.0002 Å
• b: 10.0504 ± 0.0002 Å
• c: 10.2831 ± 0.0003 Å
• α: 73.682 ± 0.002°
• β: 70.348 ± 0.001°
• γ: 86.635 ± 0.001°
• Cell volume: 780.74 ± 0.03 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: 0.0862
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No