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Information card for entry 1558174
Preview
| Coordinates | 1558174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 O2 S |
|---|---|
| Calculated formula | C18 H18 N2 O2 S |
| SMILES | S(c1ccc(cc1)/C=C/C(=O)N1c2nc(OC)ccc2CC1)C |
| Title of publication | Introduction of a 7-aza-6-MeO-indoline auxiliary in Lewis-acid/photoredox cooperative catalysis: highly enantioselective aminomethylation of α,β-unsaturated amides |
| Authors of publication | Pagire, Santosh K.; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 20 |
| Pages of publication | 5168 - 5174 |
| a | 6.6095 ± 0.0001 Å |
| b | 17.787 ± 0.0002 Å |
| c | 14.0522 ± 0.0001 Å |
| α | 90° |
| β | 103.1 ± 0.001° |
| γ | 90° |
| Cell volume | 1609.03 ± 0.03 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558174.cif |
| 257346 | 2020-10-06 | cif/ Updating files of 1558174, 1558175, 1558176 Original log message: Adding full bibliography for 1558174--1558176.cif. |
1558174.cif |
| 252646 | 2020-06-04 | cif/ Adding structures of 1558174, 1558175, 1558176 via cif-deposit CGI script. |
1558174.cif |
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Users of the data should acknowledge the original authors of the
structural data.