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Information card for entry 4034861
Preview
Coordinates | 4034861.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H13 Br2 Cl O |
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Calculated formula | C10 H13 Br2 Cl O |
SMILES | [C@]12(C(=C\Cl)\CCC[C@@H]1C2(Br)Br)OCC.[C@@]12(C(=C\Cl)\CCC[C@H]1C2(Br)Br)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 | 7.4888 ± 0.0005 Å |
b | 8.8924 ± 0.0006 Å |
c | 9.2043 ± 0.0006 Å |
α | 83.085 ± 0.006° |
β | 86.309 ± 0.006° |
γ | 81.87 ± 0.006° |
Cell volume | 601.67 ± 0.07 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.082 |
Weighted residual factors for all reflections included in the refinement | 0.0982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034861.html
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