Information card for entry 1557677

Structure parameters

• Common name: LM1RN5-137
• Formula: C12 H18 O
• Calculated formula: C12 H18 O
• SMILES: O[C@@H]1C=C2C(CC=C[C@@H]2CC1)(C)C.O[C@H]1C=C2C(CC=C[C@H]2CC1)(C)C
• 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: 22.3413 ± 0.0004 Å
• b: 22.3413 ± 0.0004 Å
• c: 8.6532 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4319.1 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No