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Information card for entry 7225519
Preview
| Coordinates | 7225519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3'-benzyl 1'-(tert-butyl) (R)-5-bromo-1-methyl-2-oxo-1,2,5'-trihydrospiro[indole-3,2'-pyrrole]-1',3'-dicarboxylate |
|---|---|
| Formula | C25 H25 Br N2 O5 |
| Calculated formula | C25 H25 Br N2 O5 |
| SMILES | Brc1ccc2N(C(=O)[C@@]3(N(CC=C3C(=O)OCc3ccccc3)C(=O)OC(C)(C)C)c2c1)C |
| Title of publication | l-Isoleucine derived bifunctional phosphine catalyses asymmetric [3 + 2]-annulation of allenyl-esters and -ketones with ketimines |
| Authors of publication | Sankar, Muthukumar G.; Garcia-Castro, Miguel; Golz, Christopher; Strohmann, Carsten; Kumar, Kamal |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 61 |
| Pages of publication | 56537 |
| a | 9.001 ± 0.002 Å |
| b | 9.362 ± 0.002 Å |
| c | 14.597 ± 0.003 Å |
| α | 90° |
| β | 104.81 ± 0.008° |
| γ | 90° |
| Cell volume | 1189.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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 |
|---|---|---|---|
| 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. |
7225519.cif |
| 183454 | 2016-06-14 | cif/ Adding structures of 7225519 via cif-deposit CGI script. |
7225519.cif |
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Users of the data should acknowledge the original authors of the
structural data.