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Information card for entry 4026091
Preview
Coordinates | 4026091.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H14 Br2 O2 |
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Calculated formula | C9 H14 Br2 O2 |
SMILES | O1C(O[C@H]2[C@H](Br)CC[C@H](Br)[C@@H]12)(C)C |
Title of publication | (\±)-trans,cis-4-Hydroxy-5,6-di-O-isopropylidenecyclohex-2-ene-1-one: Synthesis and Facile Dimerization to Decahydrodibenzofurans |
Authors of publication | Victoria L. Paddock; Robert J. Phipps; Almudena Conde-Angulo; Araceli Blanco-Martin; Carles Giró-Mañas; Laetitia J. Martin; Andrew J. P. White; Alan C. Spivey |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 1483 - 1486 |
a | 7.0842 ± 0.001 Å |
b | 9.0032 ± 0.0013 Å |
c | 9.5389 ± 0.0006 Å |
α | 95.64 ± 0.008° |
β | 97.798 ± 0.009° |
γ | 110.869 ± 0.013° |
Cell volume | 556.12 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0727 |
Residual factor for significantly intense reflections | 0.0315 |
Weighted residual factors for significantly intense reflections | 0.0602 |
Weighted residual factors for all reflections included in the refinement | 0.0635 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.839 |
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/4026091.html
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