Information card for entry 1515901

Structure parameters

• Formula: C14 H22 O
• Calculated formula: C14 H22 O
• SMILES: O=C1[C@@H]2CC(=C(C[C@@H]2CCC1(C)C)C)C
• Title of publication: Diastereoselective Construction of Trans-Fused Octalone Framework via Ruthenium-Porphyrin-Catalyzed Cycloaddition.
• Authors of publication: Terada, Takuma; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2594 - 2597
• a: 5.8497 ± 0.0016 Å
• b: 8.507 ± 0.003 Å
• c: 24.476 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No