Information card for entry 1557678

Structure parameters

• Common name: RN5-163
• Formula: C20 H23 Br O2
• Calculated formula: C20 H23 Br O2
• SMILES: [C@H]1(C=C2C(CC=C([C@@H]2CC1)C)(C)C)OC(=O)c1ccc(cc1)Br.[C@@H]1(C=C2C(CC=C([C@H]2CC1)C)(C)C)OC(=O)c1ccc(cc1)Br
• Title of publication: Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
• Authors of publication: Nelson, Ronald; Calvelo, Martín; García-Fandiño, Rebeca; Lledós, Agustí; Ujaque, Gregori; Mascareñas, José L.; López, Fernando
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 4209 - 4220
• a: 11.4263 ± 0.0002 Å
• b: 19.625 ± 0.0003 Å
• c: 15.7208 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3525.25 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No