Information card for entry 4034860

Structure parameters

• Formula: C9 H11 Cl3 O
• Calculated formula: C9 H11 Cl3 O
• SMILES: [C@@]12(/C(=C/Cl)CCC[C@H]1C2(Cl)Cl)OC.[C@]12(/C(=C/Cl)CCC[C@@H]1C2(Cl)Cl)OC
• 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: 8.4239 ± 0.0004 Å
• b: 16.551 ± 0.0007 Å
• c: 7.518 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1048.19 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for all reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0263
• Weighted residual factors for all reflections included in the refinement: 0.0263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No