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Information card for entry 7120694
Preview
| Coordinates | 7120694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3-benzoyl-5-isopropyl-3-methylindolin-1-yl)(pyridin-2-yl)methanone |
|---|---|
| Formula | C25 H24 N2 O2 |
| Calculated formula | C25 H24 N2 O2 |
| SMILES | O=C(N1c2c(C(C(=O)c3ccccc3)(C1)C)cc(cc2)C(C)C)c1ncccc1 |
| Title of publication | Palladium-Catalyzed Oxidative Arylacetoxylation of Alkenes: Synthesis of Indole and Indoline Derivatives |
| Authors of publication | Karnakanti, Shuklachary; Zang, Zhong-Lin; Zhao, Sheng; Shao, Pan-Lin; Hu, Ping; He, Yun |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.3765 ± 0.0005 Å |
| b | 11.219 ± 0.0006 Å |
| c | 12.1776 ± 0.0007 Å |
| α | 70.266 ± 0.005° |
| β | 73.173 ± 0.005° |
| γ | 82.063 ± 0.004° |
| Cell volume | 1030.04 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1476 |
| Weighted residual factors for all reflections included in the refinement | 0.1648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120694.cif |
| 201153 | 2017-09-22 | cif/ Adding structures of 7120693, 7120694 via cif-deposit CGI script. |
7120694.cif |
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Users of the data should acknowledge the original authors of the
structural data.