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Information card for entry 2012194
Preview
| Coordinates | 2012194.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C13 H12 N2 O4 |
|---|---|
| Calculated formula | C13 H12 N2 O4 |
| SMILES | N1(C(=O)C=CC[C@@H]1C)C(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | Two intermediates in the synthesis of decahydroisoquinolines with NMDA and AMPA receptor antagonist activity |
| Authors of publication | Zukerman-Schpector, J.; Vega, Mauricio; Caracelli, I.; Dias, Luiz C.; Fernandes, Anna M. A. P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | 1089 - 1091 |
| a | 7.3677 ± 0.0009 Å |
| b | 10.054 ± 0.001 Å |
| c | 16.834 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1247 ± 0.2 Å3 |
| Cell temperature | 293 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 | 0.1248 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections | 0.984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.