Information card for entry 1515902

Structure parameters

• Formula: C16 H17 Cl O
• Calculated formula: C16 H17 Cl O
• SMILES: Clc1ccc(C2=CC[C@@H]3[C@@H](C2)CCCC3=O)cc1.Clc1ccc(C2=CC[C@H]3[C@H](C2)CCCC3=O)cc1
• 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: 5.4255 ± 0.0006 Å
• b: 9.6517 ± 0.0011 Å
• c: 12.7498 ± 0.0015 Å
• α: 91.736 ± 0.007°
• β: 93.937 ± 0.007°
• γ: 94.455 ± 0.007°
• Cell volume: 663.63 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No