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Information card for entry 1520668
Preview
| Coordinates | 1520668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H19 N O2 |
|---|---|
| Calculated formula | C10 N O2 |
| SMILES | O1C(N=CC(C1)(C)C)C(CO)(C)C |
| Title of publication | MCR V: the Seven-Component Reaction |
| Authors of publication | Domling, Alexander; Herdtweck, Eberhardt; Ugi, Ivar |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1998 |
| Journal volume | 52 |
| Pages of publication | 107 - 113 |
| a | 6.143 ± 0.001 Å |
| b | 17.592 ± 0.002 Å |
| c | 9.974 ± 0.002 Å |
| α | 90° |
| β | 97.49 ± 0.01° |
| γ | 90° |
| Cell volume | 1068.7 ± 0.3 Å3 |
| Ambient diffraction temperature | 163 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 significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520668.cif |
| 139642 | 2015-06-25 | cif/ Adding structures of 1520668 via cif-deposit CGI script. |
1520668.cif |
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Users of the data should acknowledge the original authors of the
structural data.