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Information card for entry 1543309
Preview
| Coordinates | 1543309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 F N3 O3 |
|---|---|
| Calculated formula | C22 H26 F N3 O3 |
| SMILES | Fc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)N1c2ncccc2CC1)C |
| Title of publication | Direct Catalytic Asymmetric Mannich-Type Reaction of Alkylamides. |
| Authors of publication | Arteaga, Fernando Arteaga; Liu, Zijian; Brewitz, Lennart; Chen, Jianyang; Sun, Bo; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 2391 - 2394 |
| a | 9.11599 ± 0.00016 Å |
| b | 13.3173 ± 0.0002 Å |
| c | 34.5039 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4188.79 ± 0.12 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543309.cif |
| 184961 | 2016-08-05 | cif/ Updating files of 1543304, 1543305, 1543306, 1543307, 1543308, 1543309 Original log message: Adding full bibliography for 1543304--1543309.cif. |
1543309.cif |
| 182914 | 2016-05-13 | cif/ Adding structures of 1543309 via cif-deposit CGI script. |
1543309.cif |
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Users of the data should acknowledge the original authors of the
structural data.