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Information card for entry 4026740
Preview
| Coordinates | 4026740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-Methyl 3-(5-oxo-2,6,7-triphenyl-2,3,4,5-tetrahydro-1,4-oxazepin-2-yloxy)- 2,3-diphenylacrylate |
|---|---|
| Formula | C41 H37 N O6 |
| Calculated formula | C41 H37 N O6 |
| SMILES | O1C(=C(C(=O)NCC1(O/C(=C(\C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.OCC |
| 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 | 10.1297 ± 0.0003 Å |
| b | 12.8314 ± 0.0004 Å |
| c | 14.6074 ± 0.0004 Å |
| α | 96.969 ± 0.01° |
| β | 104.944 ± 0.01° |
| γ | 106.416 ± 0.01° |
| Cell volume | 1720.58 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0827 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178446 (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 4/02/67. |
4026740.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026740.cif |
| 40815 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026740 via cif-deposit CGI script. |
4026740.cif |
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Users of the data should acknowledge the original authors of the
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