Information card for entry 1529506

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O=C(C1([C@H](C1)C=C)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] ‒ the Fe-catalyzed Cloke‒Wilson rearrangement of vinyl and arylcyclopropanes
• Authors of publication: Lin, Che-Hung; Pursley, Dominik; Klein, Johannes E. M. N.; Teske, Johannes; Allen, Jennifer A.; Rami, Fabian; Köhn, Andreas; Plietker, Bernd
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7034
• a: 14.321 ± 0.0008 Å
• b: 8.9769 ± 0.0005 Å
• c: 11.71 ± 0.0007 Å
• α: 90°
• β: 91.66 ± 0.002°
• γ: 90°
• Cell volume: 1504.78 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No