Information card for entry 4121850

Structure parameters

• Common name: lm1ac407f4
• Formula: C23 H18 O
• Calculated formula: C23 H18 O
• SMILES: C1(=O)C2(C=CC=C1)C(=C(C=C2C)c1ccccc1)c1ccccc1
• Title of publication: Rhodium(III)-Catalyzed Dearomatizing (3 + 2) Annulation of 2-Alkenylphenols and Alkynes.
• Authors of publication: Seoane, Andrés; Casanova, Noelia; Quiñones, Noelia; Mascareñas, José L; Gulías, Moisés
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 21
• Pages of publication: 7607 - 7610
• a: 8.9445 ± 0.0004 Å
• b: 9.4308 ± 0.0004 Å
• c: 9.857 ± 0.0004 Å
• α: 91.995 ± 0.002°
• β: 91.74 ± 0.002°
• γ: 101.456 ± 0.002°
• Cell volume: 813.83 ± 0.06 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: 0.05
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No