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Information card for entry 7155279
Preview
| Coordinates | 7155279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-hydroxy-3-(3-methylbenzyl)indolin-2-one |
|---|---|
| Formula | C16 H15 N O2 |
| Calculated formula | C16 H15 N O2 |
| SMILES | OC1(C(=O)Nc2c1cccc2)Cc1cc(ccc1)C |
| Title of publication | Ruthenium-catalyzed direct α-alkylation of amides using alcohols. |
| Authors of publication | Chaudhari, Moreshwar Bhagwan; Bisht, Girish Singh; Kumari, Pooja; Gnanaprakasam, Boopathy |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 39 |
| Pages of publication | 9215 - 9220 |
| a | 10.952 ± 0.003 Å |
| b | 11.34 ± 0.004 Å |
| c | 10.721 ± 0.003 Å |
| α | 90° |
| β | 99.771 ± 0.007° |
| γ | 90° |
| Cell volume | 1312.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155279.cif |
| 188278 | 2016-11-08 | cif/ Updating files of 7155278, 7155279 Original log message: Adding full bibliography for 7155278--7155279.cif. |
7155279.cif |
| 187182 | 2016-10-08 | cif/ Updating files of 7155278, 7155279 Original log message: Adding full bibliography for 7155278--7155279.cif. |
7155279.cif |
| 186503 | 2016-09-10 | cif/ Adding structures of 7155278, 7155279 via cif-deposit CGI script. |
7155279.cif |
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Users of the data should acknowledge the original authors of the
structural data.