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Information card for entry 4034862
Preview
Coordinates | 4034862.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H13 Cl3 O |
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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 Å3 |
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 |
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