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Information card for entry 2018991
Preview
| Coordinates | 2018991.cif |
|---|---|
| Structure factors | 2018991.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Aminoethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione |
|---|---|
| Formula | C10 H12 N2 O3 |
| Calculated formula | C10 H12 N2 O3 |
| SMILES | NCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1 |
| Title of publication | A comparison of 3,4,6a,7,10,10a-hexahydro-7,10-epoxypyrimido[2,1-<i>a</i>]isoindol-6(2<i>H</i>)-one and 2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione: structural and reactivity differences of two homologous tricyclic imides |
| Authors of publication | Mitchell, Lauren A.; Stanley, Julie M.; Espinosa De Hoyos, Liliana; Holliday, Bradley J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 638 - 641 |
| a | 17.84 ± 0.002 Å |
| b | 6.8747 ± 0.0006 Å |
| c | 16.2125 ± 0.0017 Å |
| α | 90° |
| β | 102.419 ± 0.005° |
| γ | 90° |
| Cell volume | 1941.9 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018991.cif 2018991.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018991.cif 2018991.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018991.cif 2018991.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018991.cif 2018991.hkl |
| 86716 | 2013-07-11 | cif/ Adding structures of 2018990, 2018991 via cif-deposit CGI script. |
2018991.cif |
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Users of the data should acknowledge the original authors of the
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