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Information card for entry 4127278
Preview
| Coordinates | 4127278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 N2 O2 |
|---|---|
| Calculated formula | C19 H26 N2 O2 |
| SMILES | O=C(OC(C)(C)C)N1CC2(N(CCC2=C)Cc2ccccc2)C1 |
| Title of publication | Streamlined Synthesis of C(sp<sup>3</sup>)-Rich N-Heterospirocycles Enabled by Visible-Light-Mediated Photocatalysis. |
| Authors of publication | Flodén, Nils J; Trowbridge, Aaron; Willcox, Darren; Walton, Scarlett M.; Kim, Yongjoon; Gaunt, Matthew J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 21 |
| Pages of publication | 8426 - 8430 |
| a | 16.556 ± 0.003 Å |
| b | 5.9897 ± 0.0011 Å |
| c | 17.839 ± 0.002 Å |
| α | 90° |
| β | 92.033 ± 0.011° |
| γ | 90° |
| Cell volume | 1767.9 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1315 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.2021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127278.cif |
| 223209 | 2019-11-04 | cif/ Updating files of 4127277, 4127278 Original log message: Adding full bibliography for 4127277--4127278.cif. |
4127278.cif |
| 215328 | 2019-05-21 | cif/ Adding structures of 4127278 via cif-deposit CGI script. |
4127278.cif |
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Users of the data should acknowledge the original authors of the
structural data.