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Information card for entry 7118340
Preview
| Coordinates | 7118340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | spirooxindole dihydropyranone |
|---|---|
| Chemical name | tert-butyl (S)-(2-(1-benzyl-5-bromo-4'-methyl-2,6'-dioxo-3',6'-dihydrospiro[indoline-3,2'-pyran]-5'-yl)phenyl)carbamate |
| Formula | C31 H29 Br N2 O5 |
| Calculated formula | C31 H29 Br N2 O5 |
| SMILES | Brc1ccc2N(Cc3ccccc3)C(=O)[C@@]3(OC(=O)C(=C(C3)C)c3ccccc3NC(=O)OC(C)(C)C)c2c1 |
| Title of publication | An asymmetric assembly of spirooxindole dihydropyranones through a direct enantioselective organocatalytic vinylogous aldol-cyclization cascade reaction of 3-alkylidene oxindoles with isatins. |
| Authors of publication | Han, Jeng-Liang; Chang, Chia-Hao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2322 - 2325 |
| a | 10.6073 ± 0.0004 Å |
| b | 9.8229 ± 0.0004 Å |
| c | 14.4413 ± 0.0006 Å |
| α | 90° |
| β | 107.283 ± 0.002° |
| γ | 90° |
| Cell volume | 1436.76 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118340.cif |
| 175889 | 2016-02-04 | cif/ Updating files of 7118340 Original log message: Adding full bibliography for 7118340.cif. |
7118340.cif |
| 173531 | 2016-01-06 | cif/ Adding structures of 7118340 via cif-deposit CGI script. |
7118340.cif |
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Users of the data should acknowledge the original authors of the
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