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Information card for entry 7220693
Preview
| Coordinates | 7220693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-bromo-3-hydroxy 3-(3-oxopentylindolin-2-one |
|---|---|
| Chemical name | 5-bromo-3-hydroxy 3-(3-oxopentyl)indolin-2-one |
| Formula | C13 H14 Br N O3 |
| Calculated formula | C13 H14 Br N O3 |
| SMILES | Brc1cc2c(NC(=O)C2(O)CCC(=O)CC)cc1 |
| Title of publication | Indium/Fe(III) - mediated regioselective β-cross-coupling aldol type addition reaction of activated alkenes with isatins/isatinimines in aqueous media |
| Authors of publication | Meshram, Harshadas Mitaram; A., Sanjeeva Kumar; Ramesh, Palakuri; G., Santosh Kumar; Nanubolu, Jagadeesh Babu; Prabhakar Rao, Tadikamalla |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 7.5781 ± 0.0013 Å |
| b | 13.148 ± 0.002 Å |
| c | 14.903 ± 0.003 Å |
| α | 71.939 ± 0.003° |
| β | 78.573 ± 0.004° |
| γ | 82.292 ± 0.004° |
| Cell volume | 1379.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220693.cif |
| 138459 | 2015-06-06 | cif/ Adding structures of 7220693 via cif-deposit CGI script. |
7220693.cif |
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Users of the data should acknowledge the original authors of the
structural data.