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Information card for entry 7220779
Preview
| Coordinates | 7220779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 I2 N O |
|---|---|
| Calculated formula | C21 H19 I2 N O |
| SMILES | c1cccc2c1[C@@]1(C(=O)N2C)C[C@H](C(=C1I)c1ccc(cc1)C)CI.c1cccc2c1[C@]1(C(=O)N2C)C[C@@H](C(=C1I)c1ccc(cc1)C)CI |
| Title of publication | Assembly of 3-allyl-3-ethynyl-oxindole motifs via palladium(II)-catalyzed quaternary allylation of 3-ethynyl-3-OBoc-oxindoles |
| Authors of publication | Nandarapu, Kumarswamyreddy; Muthuraj, Prakash; Samydurai, Jayakumar; Venkitasamy, KESAVAN |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.5479 ± 0.0003 Å |
| b | 10.8667 ± 0.0005 Å |
| c | 12.2056 ± 0.0006 Å |
| α | 109.155 ± 0.003° |
| β | 101.187 ± 0.002° |
| γ | 100.463 ± 0.002° |
| Cell volume | 1013.16 ± 0.08 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
7220779.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220779.cif |
| 139253 | 2015-06-16 | cif/ Adding structures of 7220777, 7220778, 7220779 via cif-deposit CGI script. |
7220779.cif |
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Users of the data should acknowledge the original authors of the
structural data.