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Information card for entry 2240341
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| Coordinates | 2240341.cif |
|---|---|
| Structure factors | 2240341.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-4-Carbamoyl-4-(1,3-dioxoisoindolin-2-yl)butanoic acid |
|---|---|
| Formula | C13 H12 N2 O5 |
| Calculated formula | C13 H12 N2 O5 |
| SMILES | O=C1N(C(=O)c2ccccc12)[C@H](C(=O)N)CCC(=O)O |
| Title of publication | Crystal structure of (<i>S</i>)-4-carbamoyl-4-(1,3-dioxoisoindolin-2-yl)butanoic acid |
| Authors of publication | Otogawa, Kohei; Ishikawa, Kazuhiko; Shiro, Motoo; Asahi, Toru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 107 - 109 |
| a | 8.479 ± 0.0003 Å |
| b | 9.6751 ± 0.0003 Å |
| c | 15.4488 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1267.34 ± 0.07 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 4 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240341.cif 2240341.hkl |
| 181323 | 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 2/24/03. |
2240341.cif 2240341.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. |
2240341.cif 2240341.hkl |
| 129068 | 2014-12-26 | cif/ hkl/ Adding structures of 2240341 via cif-deposit CGI script. |
2240341.cif 2240341.hkl |
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Users of the data should acknowledge the original authors of the
structural data.