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Information card for entry 4026736
Preview
| Coordinates | 4026736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Nitrophenyl)-3,4,8,9-tetraphenyl-5,7-dioxa-1-azabicylo[4.4.1]undeca-3,8- diene-2,10-dione |
|---|---|
| Formula | C38 H26 N2 O6 |
| Calculated formula | C38 H26 N2 O6 |
| SMILES | O1C(=C(C(=O)N2C(=O)C(=C(OC1(C2)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Nonconcerted Cycloaddition of 2H-Azirines to Acylketenes: A Route to N-Bridgehead Heterocycles |
| Authors of publication | Alexander F. Khlebnikov; Mikhail S. Novikov; Viktoriia V. Pakalnis; Dmitry S. Yufit |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9344 - 9352 |
| a | 9.5212 ± 0.0003 Å |
| b | 10.8122 ± 0.0004 Å |
| c | 28.4537 ± 0.0011 Å |
| α | 90° |
| β | 94.394 ± 0.01° |
| γ | 90° |
| Cell volume | 2920.56 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026736.cif |
| 178446 | 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 4/02/67. |
4026736.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026736.cif |
| 40811 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026736 via cif-deposit CGI script. |
4026736.cif |
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