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Information card for entry 1557364
Preview
| Coordinates | 1557364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Methyl 2-(2,2-dicyano-1-methylethenyl)benzoate |
|---|---|
| Formula | C13 H10 N2 O2 |
| Calculated formula | C13 N2 O2 |
| SMILES | O(C(=O)c1c(cccc1)C(=C(C#N)C#N)C)C |
| Title of publication | Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography |
| Authors of publication | Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 48 - 53 |
| a | 14.076 ± 0.004 Å |
| b | 6.153 ± 0.001 Å |
| c | 14.437 ± 0.002 Å |
| α | 90° |
| β | 110.92 ± 0.02° |
| γ | 90° |
| Cell volume | 1168 ± 0.4 Å3 |
| Ambient diffraction temperature | 136 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 significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.6 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248366 (current) | 2020-02-21 | cif/ Adding structures of 1557364 via cif-deposit CGI script. |
1557364.cif |
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