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Information card for entry 4033240
Preview
| Coordinates | 4033240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H21 N O2 S |
|---|---|
| Calculated formula | C14 H21 N O2 S |
| SMILES | S(N[C@H](C)CC(=O)c1ccccc1)(=O)C(C)(C)C |
| Title of publication | Synthesis of β-Amino Ketones by Addition of Aryl Methyl Ketones to Sulfinimines: Application to the Total Synthesis of HPA-12, Norsedamine, and Sedamine. |
| Authors of publication | Reddy, Arava Amaranadha; Prasad, Kavirayani R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13488 - 13499 |
| a | 9.4154 ± 0.0008 Å |
| b | 12.766 ± 0.0012 Å |
| c | 13.1363 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1578.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033240.cif |
| 204813 | 2018-01-06 | cif/ Updating files of 4033240 Original log message: Adding full bibliography for 4033240.cif. |
4033240.cif |
| 203836 | 2017-12-01 | cif/ Adding structures of 4033240 via cif-deposit CGI script. |
4033240.cif |
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Users of the data should acknowledge the original authors of the
structural data.