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Information card for entry 2228623
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| Coordinates | 2228623.cif |
|---|---|
| Structure factors | 2228623.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one |
|---|---|
| Formula | C11 H22 N2 O2 |
| Calculated formula | C11 H22 N2 O2 |
| SMILES | O=C1OC[C@@H](N(N1)CC(C)(C)C)C(C)C |
| Title of publication | (5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one |
| Authors of publication | Edler, Kate L.; Kirk, Sharon E. E.; Davis, Ryan A.; Hitchcock, Shawn R.; Ferrence, Gregory M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3329 - o3330 |
| a | 17.033 ± 0.0018 Å |
| b | 11.227 ± 0.0012 Å |
| c | 17.404 ± 0.002 Å |
| α | 90° |
| β | 100.073 ± 0.002° |
| γ | 90° |
| Cell volume | 3276.9 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228623.cif 2228623.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228623.cif 2228623.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228623.cif 2228623.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228623.cif 2228623.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228623.cif 2228623.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228623.cif 2228623.hkl |
| 5806 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228622, 2228623, 2228624, 2228625, 2228626, 2228627, 2228628, 2228629, 2228630, 2228631 via cif-deposit CGI script. |
2228623.cif |
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Users of the data should acknowledge the original authors of the
structural data.