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Information card for entry 2242112
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| Coordinates | 2242112.cif |
|---|---|
| Structure factors | 2242112.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-<i>tert</i>-Butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one |
|---|---|
| Formula | C12 H15 N O |
| Calculated formula | C12 H15 N O |
| SMILES | c12ccccc1CN(C2=O)C(C)(C)C |
| Title of publication | Crystal structure of 2-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one |
| Authors of publication | Donkeng Dazie, Joel; Ludvík, Jiří; Fábry, Jan; Eigner, Václav |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1184 - 1188 |
| a | 6.044 ± 0.0001 Å |
| b | 32.6938 ± 0.0006 Å |
| c | 10.5679 ± 0.0002 Å |
| α | 90° |
| β | 92.266 ± 0.002° |
| γ | 90° |
| Cell volume | 2086.6 ± 0.07 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.13 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242112.cif 2242112.hkl |
| 198830 | 2017-07-20 | cif/ hkl/ Adding structures of 2242112 via cif-deposit CGI script. |
2242112.cif 2242112.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.