Information card for entry 4121851

Structure parameters

• Common name: 141F2
• Formula: C23 H17 Br O
• Calculated formula: C23 H17 Br O
• SMILES: BrC1=CC2=C(C(=C[C@]2(C(=O)C=C1)C)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: 10.3833 ± 0.0011 Å
• b: 7.9614 ± 0.0008 Å
• c: 11.2213 ± 0.0012 Å
• α: 90°
• β: 106.41 ± 0.004°
• γ: 90°
• Cell volume: 889.83 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No