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Information card for entry 1512091
Preview
| Coordinates | 1512091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2R*,3R*)-1-tert-butyl 3-methyl 2-(hydroxydiphenylmethyl)indoline- 1,3-dicarboxylate |
|---|---|
| Formula | C28 H29 N O5 |
| Calculated formula | C28 H29 N O5 |
| SMILES | N1(C(=O)OC(C)(C)C)[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(=O)OC)c2ccccc12.N1(C(=O)OC(C)(C)C)[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)c2ccccc12 |
| Title of publication | Electroreductive intermolecular coupling of 3-methoxycarbonylindoles with ketones. |
| Authors of publication | Kise, Naoki; Sueyoshi, Akinori; Takeuchi, Shin-Ichirou; Sakurai, Toshihiko |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 2746 - 2749 |
| a | 9.528 ± 0.006 Å |
| b | 9.517 ± 0.005 Å |
| c | 25.51 ± 0.012 Å |
| α | 90° |
| β | 94.72 ± 0.03° |
| γ | 90° |
| Cell volume | 2305 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1512091.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. |
1512091.cif |
| 87221 | 2013-07-14 | cif/ Adding structures of 1512091 via cif-deposit CGI script. |
1512091.cif |
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Users of the data should acknowledge the original authors of the
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