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Information card for entry 4112099
Preview
| Coordinates | 4112099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 N2 O2 |
|---|---|
| Calculated formula | C19 H18 N2 O2 |
| SMILES | O1[C@@]2(N([C@@H]3N(C(=O)[C@H]2CC3)c2ccccc2)c2c1cccc2)C.O1[C@]2(N([C@H]3N(C(=O)[C@@H]2CC3)c2ccccc2)c2c1cccc2)C |
| Title of publication | Multicomponent Domino Reaction from β-Ketoamides: Highly Efficient Access to Original Polyfunctionalized 2,6-Diazabicyclo[2.2.2]octane Cores |
| Authors of publication | Frédéric Liéby-Muller; Thierry Constantieux; Jean Rodriguez |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 17176 - 17177 |
| a | 27.231 ± 0.0002 Å |
| b | 6.827 ± 0.0003 Å |
| c | 16.97 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3154.83 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112099.cif |
| 178891 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20. |
4112099.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112099.cif |
| 107507 | 2014-03-19 | cif/4 Fixing wrong Z values and formulae |
4112099.cif |
| 63719 | 2012-08-06 | cif/ Adding structures of 4112099 via cif-deposit CGI script. |
4112099.cif |
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Users of the data should acknowledge the original authors of the
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