Information card for entry 1552157

Structure parameters

• Formula: C17 H22 O
• Calculated formula: C17 H22 O
• SMILES: c1c(ccc2ccccc12)C(C)(C)C(C)(C)CO
• Title of publication: Reversal of reaction type selectivity by Lewis acid coordination: the ortho photocycloaddition of 1- and 2-naphthaldehyde
• Authors of publication: Stegbauer, Simone; Jeremias, Noah; Jandl, Christian; Bach, Thorsten
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 31.0922 ± 0.0006 Å
• b: 11.7199 ± 0.0002 Å
• c: 7.596 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.96 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No