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Information card for entry 1557365
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| Coordinates | 1557365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-(2,2-Dicyano-l-methylethenyl)thiophene-2-carboxylic acid |
|---|---|
| Formula | C10 H6 N2 O2 S |
| Calculated formula | C10 N2 O2 S |
| SMILES | s1c(c(cc1)C(=C(C#N)C#N)C)C(=O)O |
| 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 | 11.058 ± 0.002 Å |
| b | 14.628 ± 0.003 Å |
| c | 12.713 ± 0.002 Å |
| α | 90° |
| β | 97.98 ± 0.01° |
| γ | 90° |
| Cell volume | 2036.5 ± 0.6 Å3 |
| Ambient diffraction temperature | 136 K |
| Number of distinct elements | 5 |
| 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 | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.16 |
| 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 |
|---|---|---|---|
| 248367 (current) | 2020-02-21 | cif/ Adding structures of 1557365 via cif-deposit CGI script. |
1557365.cif |
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Users of the data should acknowledge the original authors of the
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