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Information card for entry 1513232
Preview
| Coordinates | 1513232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 I N O3 |
|---|---|
| Calculated formula | C13 H10 I N O3 |
| SMILES | C1(=O)[C@@]2(c3cc(ccc3N1C)I)CC(=C)C(=O)O2 |
| Title of publication | Construction of Spiro-Fused 2-Oxindole/α-Methylene- γ-Butyrolactone Systems with Extremely High Enantioselectivity via Indium-Catalyzed Amide Allylation of N-Methyl Isatin. |
| Authors of publication | Murata, Yusuke; Takahashi, Masaki; Yagishita, Fumitoshi; Sakamoto, Masami; Sengoku, Tetsuya; Yoda, Hidemi |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 6182 - 6185 |
| a | 20.2766 ± 0.001 Å |
| b | 11.0112 ± 0.0006 Å |
| c | 13.5295 ± 0.0006 Å |
| α | 90° |
| β | 123.314 ± 0.002° |
| γ | 90° |
| Cell volume | 2524.3 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1939 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513232.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513232.cif |
| 92099 | 2014-01-12 | cif/ Adding structures of 1513232 via cif-deposit CGI script. |
1513232.cif |
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Users of the data should acknowledge the original authors of the
structural data.