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Information card for entry 4026071
Preview
| Coordinates | 4026071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | endo-4,5-Benzo-7-cyano-3-oxatricyclo[6.2.2.0^2,7^] dodec-9-ene-6-one |
| Formula | C16 H13 N O2 |
| Calculated formula | C16 H13 N O2 |
| SMILES | O1[C@H]2[C@@H]3CC[C@@H](C=C3)[C@@]2(C#N)C(=O)c2ccccc12.O1[C@@H]2[C@H]3CC[C@H](C=C3)[C@]2(C#N)C(=O)c2ccccc12 |
| Title of publication | Double-Tandem [4π+2π].[2π+2π].[4π+2π].[2π+2π] Synthetic Sequence with Photoprotolytic Oxametathesis and Photoepoxidation in the Chromone Series |
| Authors of publication | Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1319 - 1332 |
| a | 6.6696 ± 0.0001 Å |
| b | 7.6973 ± 0.0002 Å |
| c | 12.7164 ± 0.0003 Å |
| α | 88.744 ± 0.001° |
| β | 81.722 ± 0.001° |
| γ | 65.235 ± 0.001° |
| Cell volume | 586.08 ± 0.02 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.155 |
| Weighted residual factors for all reflections included in the refinement | 0.1722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.832 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178439 (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 4/02/60. |
4026071.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026071.cif |
| 37483 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026071 via cif-deposit CGI script. |
4026071.cif |
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Users of the data should acknowledge the original authors of the
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