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Information card for entry 4026741
Preview
| Coordinates | 4026741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2RS,3SR)-2-Methoxy-2,3,6,7-tetraphenyl-3,4-dihydro-1,4-oxazepin-5(2H)-one |
|---|---|
| Formula | C30 H25 N O3 |
| Calculated formula | C30 H25 N O3 |
| SMILES | O=C1N[C@@H]([C@](OC(=C1c1ccccc1)c1ccccc1)(OC)c1ccccc1)c1ccccc1.O=C1N[C@H]([C@@](OC(=C1c1ccccc1)c1ccccc1)(OC)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 | 24.4292 ± 0.0006 Å |
| b | 10.281 ± 0.0003 Å |
| c | 21.1739 ± 0.0005 Å |
| α | 90° |
| β | 117.263 ± 0.01° |
| γ | 90° |
| Cell volume | 4727.2 ± 0.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4026741.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026741.cif |
| 40816 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026741 via cif-deposit CGI script. |
4026741.cif |
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Users of the data should acknowledge the original authors of the
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