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Information card for entry 1518483
Preview
| Coordinates | 1518483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(2-chloroethyl)-2,2-diphenyl-3-(methylcarbonyloxyethyl)-6-methyl- 1,3-oxazinen-4-one |
|---|---|
| Formula | C23 H24 Cl N O4 |
| Calculated formula | C23 H24 Cl N O4 |
| SMILES | ClCCC1=C(OC(N(C1=O)CC(=O)OCC)(c1ccccc1)c1ccccc1)C |
| Title of publication | Expedient Metal-Free Synthesis of 1,3-Oxazinen-4-ones. |
| Authors of publication | Craig, Alexander J.; van der Salm, Louise; Stevens-Cullinane, Lars; Lucas, Nigel T.; Tan, Eng Wui; Hawkins, Bill C. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 234 - 237 |
| a | 10.0098 ± 0.0005 Å |
| b | 10.1777 ± 0.0007 Å |
| c | 12.0505 ± 0.0007 Å |
| α | 67.347 ± 0.006° |
| β | 70.617 ± 0.005° |
| γ | 79.738 ± 0.005° |
| Cell volume | 1066.95 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518483.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518483.cif |
| 130823 | 2015-02-04 | cif/ Updating files of 1518483 Original log message: Adding full bibliography for 1518483.cif. |
1518483.cif |
| 129262 | 2014-12-30 | cif/ Adding structures of 1518483 via cif-deposit CGI script. |
1518483.cif |
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