Information card for entry 1557675

Structure parameters

• Common name: RN5 - 347 - 18MCD005
• Formula: C19 H24 N2 O6
• Calculated formula: C19 H24 N2 O6
• SMILES: [C@@H]1(C[C@H]2C(CCC[C@@H]2CC1)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.[C@H]1(C[C@@H]2C(CCC[C@H]2CC1)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• 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: 19.54 ± 0.003 Å
• b: 8.3364 ± 0.0013 Å
• c: 11.3992 ± 0.0016 Å
• α: 90°
• β: 95.016 ± 0.009°
• γ: 90°
• Cell volume: 1849.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No