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Information card for entry 1557363
Preview
| Coordinates | 1557363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-(2,2-Dicyano-1-methylethenyl)benzoic acid |
|---|---|
| Formula | C12 H8 N2 O2 |
| Calculated formula | C12 N2 O2 |
| SMILES | OC(=O)c1c(cccc1)C(=C(C#N)C#N)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 | 8.945 ± 0.002 Å |
| b | 10.644 ± 0.002 Å |
| c | 22.458 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2138.2 ± 0.8 Å3 |
| Ambient diffraction temperature | 136 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 significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.59 |
| 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 |
|---|---|---|---|
| 248365 (current) | 2020-02-21 | cif/ Adding structures of 1557363 via cif-deposit CGI script. |
1557363.cif |
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