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Information card for entry 7120693
Preview
| Coordinates | 7120693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (5-chloro-1-picolinoyl-1H-indol-3-yl)(phenyl)methyl acetate |
|---|---|
| Formula | C23 H17 Cl N2 O3 |
| Calculated formula | C23 H17 Cl N2 O3 |
| SMILES | Clc1ccc2n(cc(c2c1)C(OC(=O)C)c1ccccc1)C(=O)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 | 9.6917 ± 0.001 Å |
| b | 7.5033 ± 0.0007 Å |
| c | 27.151 ± 0.002 Å |
| α | 90° |
| β | 93.018 ± 0.008° |
| γ | 90° |
| Cell volume | 1971.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0949 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| 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. |
7120693.cif |
| 201153 | 2017-09-22 | cif/ Adding structures of 7120693, 7120694 via cif-deposit CGI script. |
7120693.cif |
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Users of the data should acknowledge the original authors of the
structural data.