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Information card for entry 7223538
Preview
| Coordinates | 7223538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-chloro-4-(4-methoxyphenyl)-1-methylindoline-2,3-dione |
|---|---|
| Formula | C16 H12 Cl N O3 |
| Calculated formula | C16 H12 Cl N O3 |
| SMILES | Clc1ccc(c2C(=O)C(=O)N(c12)C)c1ccc(OC)cc1 |
| Title of publication | Regioselective Suzuki–Miyaura reactions of 4,7-dichloro-N-methylisatin. Synthesis, anti-HIV activity and modeling study |
| Authors of publication | Hamdy, Aws M.; Al-Masoudi, Najim A.; Pannecouque, Christophe; Rahman, Qamar; Villinger, Alexander; Langer, Peter |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 130 |
| Pages of publication | 107360 |
| a | 7.3328 ± 0.0003 Å |
| b | 9.2003 ± 0.0004 Å |
| c | 19.7779 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1334.3 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7223538.cif |
| 171598 | 2015-12-18 | cif/ Adding structures of 7223538, 7223539 via cif-deposit CGI script. |
7223538.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.