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Information card for entry 2239613
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| Coordinates | 2239613.cif |
|---|---|
| Structure factors | 2239613.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate |
|---|---|
| Formula | C18 H19 N O5 S |
| Calculated formula | C18 H19 N O5 S |
| SMILES | S(=O)(=O)([C@@H]1[C@H](N(OC1)CC(=O)OC)c1ccccc1)c1ccccc1.S(=O)(=O)([C@H]1[C@@H](N(OC1)CC(=O)OC)c1ccccc1)c1ccccc1 |
| Title of publication | Methyl 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate |
| Authors of publication | Gültekin, Zeynep; Civan, Mehmet; Frey, Wolfgang; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o728 - o729 |
| a | 8.2346 ± 0.0002 Å |
| b | 15.1469 ± 0.0005 Å |
| c | 13.741 ± 0.0004 Å |
| α | 90° |
| β | 103.362 ± 0.003° |
| γ | 90° |
| Cell volume | 1667.5 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239613.cif 2239613.hkl |
| 181315 | 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 2/23/96. |
2239613.cif 2239613.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. |
2239613.cif 2239613.hkl |
| 115030 | 2014-06-02 | cif/ hkl/ Adding structures of 2239613 via cif-deposit CGI script. |
2239613.cif 2239613.hkl |
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