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Information card for entry 7224949
Preview
| Coordinates | 7224949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-tert-butyl 3-(2-(4-chlorophenyl)-2-oxoethyl)-2-oxo-3-(10-oxo-9,10-dihydroanthr acen-9-yl)indoline-1-carboxylate |
|---|---|
| Formula | C35 H28 Cl N O5 |
| Calculated formula | C35 H28 Cl N O5 |
| SMILES | Clc1ccc(C(=O)C[C@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)C2c3c(C(=O)c4c2cccc4)cccc3)cc1 |
| Title of publication | Bifunctional thiourea catalyzed asymmetric Michael addition of anthrone to methyleneindolinones |
| Authors of publication | Zhao, Huaili; Xiao, Mingyan; Xu, Lubin; Wang, Liang; Xiao, Jian |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 45 |
| Pages of publication | 38558 |
| a | 9.6372 ± 0.0004 Å |
| b | 15.6851 ± 0.0007 Å |
| c | 9.8491 ± 0.0004 Å |
| α | 90° |
| β | 100.796 ± 0.0011° |
| γ | 90° |
| Cell volume | 1462.44 ± 0.11 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 | 0.1017 |
| Residual factor for significantly intense reflections | 0.0824 |
| Weighted residual factors for significantly intense reflections | 0.2112 |
| Weighted residual factors for all reflections included in the refinement | 0.2394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
7224949.cif |
| 182203 | 2016-04-19 | cif/ Adding structures of 7224949, 7224950 via cif-deposit CGI script. |
7224949.cif |
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Users of the data should acknowledge the original authors of the
structural data.