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Information card for entry 4026320
Preview
| Coordinates | 4026320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 N2 O5 S |
|---|---|
| Calculated formula | C18 H16 N2 O5 S |
| SMILES | S(=O)(=O)(Oc1ccc(cc1)C(CN(=O)=O)C(=C)C#N)c1ccc(C)cc1 |
| Title of publication | Four-Component Reaction of N-Sulfonylimines, (Cyanomethylene)triphenylphosphorane, Nitromethane, and Formaldehyde for the Synthesis of 3-Substituted 2-Methylene-4-nitrobutanenitriles |
| Authors of publication | Yin-Huan Jin; Fan Fang; Xiang Zhang; Qing-Zhou Liu; Hao-Bo Wang; Shi-Kai Tian |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 4163 - 4167 |
| a | 13.2247 ± 0.0016 Å |
| b | 8.406 ± 0.0009 Å |
| c | 17.517 ± 0.003 Å |
| α | 90° |
| β | 106.67 ± 0.015° |
| γ | 90° |
| Cell volume | 1865.5 ± 0.5 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026320.cif |
| 178442 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63. |
4026320.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026320.cif |
| 38672 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026320 via cif-deposit CGI script. |
4026320.cif |
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Users of the data should acknowledge the original authors of the
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