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Information card for entry 1557274
Preview
| Coordinates | 1557274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | r-2-t-3-Dinitro-2,3-dihydrobenzofuran |
|---|---|
| Formula | C8 H6 N2 O5 |
| Calculated formula | C8 N2 O5 |
| SMILES | O1[C@@H](N(=O)=O)[C@H](N(=O)=O)c2ccccc12.O1[C@H](N(=O)=O)[C@@H](N(=O)=O)c2ccccc12 |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 984 - 999 |
| a | 16.149 ± 0.003 Å |
| b | 6.593 ± 0.002 Å |
| c | 15.775 ± 0.003 Å |
| α | 90° |
| β | 94.01° |
| γ | 90° |
| Cell volume | 1675.5 ± 0.7 Å3 |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247990 (current) | 2020-02-10 | cif/ Adding structures of 1557274 via cif-deposit CGI script. |
1557274.cif |
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