Information card for entry 1555544

Structure parameters

• Formula: C22 H20 Br N O2
• Calculated formula: C22 H20 Br N O2
• SMILES: Brc1ccc(cc1)C(=C=CC(C)(C)C)CN1C(=O)c2c(C1=O)cccc2
• Title of publication: Rh-Catalyzed Stereospecific Synthesis of Allenes from Propargylic Benzoates and Arylboronic Acids.
• Authors of publication: Ruchti, Jonathan; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2174 - 2176
• a: 8.6651 ± 0.0006 Å
• b: 5.8524 ± 0.0003 Å
• c: 18.9495 ± 0.001 Å
• α: 90°
• β: 93.712 ± 0.005°
• γ: 90°
• Cell volume: 958.94 ± 0.1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No