Information card for entry 1529509

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O1[C@@H](CC(=C1c1ccccc1)C(=O)c1ccccc1)C=C
• 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: 6.309 ± 0.002 Å
• b: 7.753 ± 0.002 Å
• c: 15.117 ± 0.005 Å
• α: 90°
• β: 100.736 ± 0.014°
• γ: 90°
• Cell volume: 726.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No