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Information card for entry 7240542
Preview
| Coordinates | 7240542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2-(4-ethylphenyl)-2-(3-oxoindolin-2-ylidene)acetonitrile |
|---|---|
| Formula | C18 H14 N2 O |
| Calculated formula | C18 H14 N2 O |
| SMILES | O=C1/C(=C(c2ccc(cc2)CC)/C#N)Nc2c1cccc2 |
| Title of publication | Unexpected cyclization of ortho-nitrochalcones into 2-alkylideneindolin-3-ones |
| Authors of publication | Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Arutiunov, Nikolai A.; Aksenova, Daria S.; Aksenov, Alexander V.; Rubin, Michael |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 31 |
| Pages of publication | 18440 - 18450 |
| a | 20.6798 ± 0.0002 Å |
| b | 11.2177 ± 0.0001 Å |
| c | 12.5805 ± 0.0001 Å |
| α | 90° |
| β | 102.832 ± 0.001° |
| γ | 90° |
| Cell volume | 2845.54 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240542.cif |
| 258104 | 2020-10-06 | cif/ Updating files of 7240542 Original log message: Adding full bibliography for 7240542.cif. |
7240542.cif |
| 252085 | 2020-05-16 | cif/ Adding structures of 7240542 via cif-deposit CGI script. |
7240542.cif |
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Users of the data should acknowledge the original authors of the
structural data.