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Information card for entry 2240272
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| Coordinates | 2240272.cif |
|---|---|
| Structure factors | 2240272.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitromethyl-1-[(<i>S</i>)-1-phenylethyl]-6-sulfanylidenepiperidine-2-carboxylate |
|---|---|
| Formula | C17 H22 N2 O4 S |
| Calculated formula | C17 H22 N2 O4 S |
| SMILES | S=C1N([C@H](C[C@H](CN(=O)=O)C1)C(=O)OCC)[C@H](c1ccccc1)C |
| Title of publication | Crystal structure of (2<i>S</i>,4<i>R</i>)-ethyl 4-nitromethyl-1-[(<i>S</i>)-1-phenylethyl]-6-sulfanylidenepiperidine-2-carboxylate |
| Authors of publication | Zárate, Araceli; Aparicio, David; Palillero, Angel; Mendoza, Angel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o41 - o42 |
| a | 5.7999 ± 0.0002 Å |
| b | 10.0103 ± 0.0006 Å |
| c | 30.405 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1765.28 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240272.cif 2240272.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240272.cif 2240272.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240272.cif 2240272.hkl |
| 128707 | 2014-12-14 | cif/ hkl/ Adding structures of 2240272 via cif-deposit CGI script. |
2240272.cif 2240272.hkl |
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Users of the data should acknowledge the original authors of the
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