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Information card for entry 4024504
Preview
| Coordinates | 4024504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(1,4-Dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]hept-7-yl)propanenitrile |
|---|---|
| Formula | C8 H11 N O4 |
| Calculated formula | C8 H11 N O4 |
| SMILES | O1OC2(C)OOC1(C)C2CCC#N |
| Title of publication | Facile and Selective Procedure for the Synthesis of Bridged 1,2,4,5-Tetraoxanes; Strong Acids As Cosolvents and Catalysts for Addition of Hydrogen Peroxide to β-Diketones |
| Authors of publication | Alexander O. Terent'ev; Dmitry A. Borisov; Vladimir V. Chernyshev; Gennady I. Nikishin |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 3335 - 3340 |
| a | 5.5187 ± 0.001 Å |
| b | 9.6577 ± 0.0015 Å |
| c | 17.276 ± 0.003 Å |
| α | 90° |
| β | 94.944 ± 0.013° |
| γ | 90° |
| Cell volume | 917.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178424 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024504.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024504.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024504.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024504.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024504.cif |
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