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Information card for entry 4027888
Preview
Coordinates | 4027888.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H12 Br2 O |
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Calculated formula | C20 H12 Br2 O |
SMILES | BrC1(Br)[C@@]2(c3c4c(C2=O)cccc4ccc3)[C@H]1c1ccccc1.BrC1(Br)[C@@H](c2ccccc2)[C@]21c1c3c(C2=O)cccc3ccc1 |
Title of publication | Synthesis of Fused Bromofurans via Mg-Mediated Dibromocyclopropanation of Cycloalkanone-Derived Chalcones and Cloke-Wilson Rearrangement |
Authors of publication | Elumalai Gopi; Irishi N. N. Namboothiri |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 910 - 919 |
a | 11.7848 ± 0.0004 Å |
b | 12.5578 ± 0.0008 Å |
c | 12.5773 ± 0.0004 Å |
α | 97.749 ± 0.003° |
β | 117.692 ± 0.002° |
γ | 92.803 ± 0.003° |
Cell volume | 1619.82 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0768 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0925 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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