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Information card for entry 2236404
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| Coordinates | 2236404.cif |
|---|---|
| Structure factors | 2236404.hkl |
| Original IUCr paper | HTML |
| Chemical name | (+)-(1<i>S</i>,5<i>R</i>,6<i>R</i>)-6-[(<i>S</i>)-1-Hydroxy-2-(methoxymethyloxy)ethyl]-1-methyl-3-trichloromethyl-2-aza-4,7-dioxabicyclo[3.3.0]oct-2-en-8-one |
|---|---|
| Formula | C11 H14 Cl3 N O6 |
| Calculated formula | C11 H14 Cl3 N O6 |
| SMILES | COCOC[C@@H]([C@H]1OC(=O)[C@@]2([C@H]1OC(=N2)C(Cl)(Cl)Cl)C)O |
| Title of publication | (+)-(1<i>S</i>,5<i>R</i>,6<i>R</i>)-6-[(<i>S</i>)-1-Hydroxy-2-(methoxymethyloxy)ethyl]-1-methyl-3-trichloromethyl-2-aza-4,7-dioxabicyclo[3.3.0]oct-2-en-8-one |
| Authors of publication | Oishi, Takeshi; Oishi, Hiroki; Tsuzaki, Syun; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3185 |
| a | 8.9311 ± 0.0007 Å |
| b | 6.0283 ± 0.0004 Å |
| c | 13.8694 ± 0.001 Å |
| α | 90° |
| β | 99.699 ± 0.002° |
| γ | 90° |
| Cell volume | 736.05 ± 0.09 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.341 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236404.cif 2236404.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236404.cif 2236404.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236404.cif 2236404.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. | 2236404.cif 2236404.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236404.cif 2236404.hkl |
| 69974 | 2012-12-21 | cif/ Adding structures of 2236404 via cif-deposit CGI script. |
2236404.cif |
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Users of the data should acknowledge the original authors of the
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