Information card for entry 7107139

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O[C@@]12CC=CC[C@]31CCC=C[C@]3(O)CC2.O[C@]12CC=CC[C@@]31CCC=C[C@@]3(O)CC2
• Title of publication: Selective formation of angular tricyclic compounds by ruthenium-mediated ring-rearrangement metathesis
• Authors of publication: Fuye Gao; Craig T. M. Stamp; Paul D. Thornton; T. Stanley Cameron; Lauren E. Doyle; David O. Miller; D. Jean Burnell
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 233
• a: 8.5343 ± 0.0009 Å
• b: 12.8315 ± 0.0014 Å
• c: 19.306 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No