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Information card for entry 2206941
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| Coordinates | 2206941.cif |
|---|---|
| Structure factors | 2206941.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-(3-amino-2,4-dicyano-5,6,7,8-tetrahydronaphthalen-1-yl)benzoate |
|---|---|
| Formula | C20 H17 N3 O2 |
| Calculated formula | C20 H17 N3 O2 |
| SMILES | O(C)C(=O)c1ccc(cc1)c1c(C#N)c(N)c(C#N)c2CCCCc12 |
| Title of publication | Methyl 4-(3-amino-2,4-dicyano-5,6,7,8-tetrahydronaphthalen-1-yl)benzoate |
| Authors of publication | Sun-Liang Cui; Feng-Yan Zhou; Xu-Feng Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | o3198 - o3199 |
| a | 7.9614 ± 0.0004 Å |
| b | 22.054 ± 0.001 Å |
| c | 10.1707 ± 0.0006 Å |
| α | 90° |
| β | 101.747 ± 0.002° |
| γ | 90° |
| Cell volume | 1748.38 ± 0.16 Å3 |
| Cell temperature | 293 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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