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Information card for entry 8000134
Preview
| Coordinates | 8000134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 Br N O3 |
|---|---|
| Calculated formula | C11 H8 Br N O3 |
| SMILES | BrCCOC(=O)C(C#N)=C1C=CC(=O)C=C1 |
| Title of publication | Topochemical Reaction of 7-Bromoethoxycarbonyl-7-cyano-1,4-benzoquinone Methide in the Solid State |
| Authors of publication | Itoh, Takahito; Tachino, Kyoko; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 8 |
| Pages of publication | 918 |
| a | 4.108 ± 0.001 Å |
| b | 11.388 ± 0.002 Å |
| c | 11.496 ± 0.002 Å |
| α | 93.34 ± 0.02° |
| β | 94.58 ± 0.02° |
| γ | 90.96 ± 0.02° |
| Cell volume | 535.05 ± 0.19 Å3 |
| Cell temperature | 93.2 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 significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.897 |
| Diffraction radiation wavelength | 1.5419 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000134.cif |
| 94282 | 2014-01-22 | cif/ Adding structures of 8000134 via cif-deposit CGI script. |
8000134.cif |
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Users of the data should acknowledge the original authors of the
structural data.