Information card for entry 4034862

Structure parameters

• Formula: C10 H13 Cl3 O
• Calculated formula: C10 H13 Cl3 O
• SMILES: [C@]12(C(=C\Cl)\CCC[C@@H]1C2(Cl)Cl)OCC.[C@@]12(C(=C\Cl)\CCC[C@H]1C2(Cl)Cl)OCC
• Title of publication: Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate.
• Authors of publication: Sharp, Phillip P.; Mikusek, Jiri; Ho, Junming; Krenske, Elizabeth H.; Banwell, Martin G.; Coote, Michelle L.; Ward, Jas S.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13678 - 13690
• a: 7.3031 ± 0.0006 Å
• b: 8.917 ± 0.0007 Å
• c: 9.1413 ± 0.0008 Å
• α: 81.507 ± 0.007°
• β: 85.452 ± 0.007°
• γ: 80.354 ± 0.007°
• Cell volume: 579.54 ± 0.08 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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 all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No