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Information card for entry 1506466
Preview
| Coordinates | 1506466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H17 N O4 S |
|---|---|
| Calculated formula | C19 H17 N O4 S |
| SMILES | S1C[C@H](N2C(=O)C=C(O[C@H]12)Cc1c2c(ccc1)cccc2)C(=O)OC |
| Title of publication | Cycloaddition of delta2-thiazolines and acyl ketenes under acidic conditions results in bicyclic 1,3-oxazinones and not 6-acylpenams as earlier reported. |
| Authors of publication | Pemberton, Nils; Emtenäs, Hans; Boström, Dan; Domaille, Peter J.; Greenberg, William A.; Levin, Michael D.; Zhu, Zuolin; Almqvist, Fredrik |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1019 - 1021 |
| a | 6.4992 ± 0.0001 Å |
| b | 14.9706 ± 0.0004 Å |
| c | 34.8326 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3389.1 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506466.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506466.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506466.cif |
| 50336 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506466 via cif-deposit CGI script. |
1506466.cif |
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Users of the data should acknowledge the original authors of the
structural data.