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Information card for entry 4028065
Preview
| Coordinates | 4028065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R,4S,6R)-3-oxo-4-(2-pyrrolyl)-2,5-diazabicyclo[4.4.0]decane |
|---|---|
| Formula | C12 H17 N3 O |
| Calculated formula | C12 H17 N3 O |
| SMILES | O=C1N[C@@H]2CCCC[C@H]2N[C@H]1c1[nH]ccc1 |
| Title of publication | Monoimine Derived from trans-1,2-Diaminocyclohexane and Ethyl Glyoxylate: An Intermediate in Aza-Diels-Alder and Mannich Reactions |
| Authors of publication | Elżbieta Wojaczyńska; Julia Bąkowicz; Mateusz Dorsz; Jacek Skarżewski |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 2808 - 2811 |
| a | 5.1732 ± 0.0003 Å |
| b | 9.5105 ± 0.0006 Å |
| c | 23.2668 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1144.72 ± 0.12 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028065.cif |
| 178459 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028065.cif |
| 94116 | 2014-01-21 | cif/ Adding structures of 4028065 via cif-deposit CGI script. |
4028065.cif |
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Users of the data should acknowledge the original authors of the
structural data.