Information card for entry 1506231

Structure parameters

• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: c1([C@@H]2CC/C(=C\c3ccccc3)C(=O)CC2)ccccc1
• Title of publication: Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols.
• Authors of publication: Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4645 - 4647
• a: 6.951 ± 0.003 Å
• b: 7.903 ± 0.004 Å
• c: 14.659 ± 0.004 Å
• α: 90°
• β: 101.766 ± 0.015°
• γ: 90°
• Cell volume: 788.4 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No