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Information card for entry 4127277
Preview
| Coordinates | 4127277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 F2 N O |
|---|---|
| Calculated formula | C15 H17 F2 N O |
| SMILES | FC1(F)C2(C3(N(CC2)Cc2ccccc2)COC3)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 | 5.7759 ± 0.0002 Å |
| b | 10.3846 ± 0.0004 Å |
| c | 11.5759 ± 0.0004 Å |
| α | 76.493 ± 0.002° |
| β | 89.622 ± 0.003° |
| γ | 78.571 ± 0.002° |
| Cell volume | 661.16 ± 0.04 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4127277.cif |
| 223209 | 2019-11-04 | cif/ Updating files of 4127277, 4127278 Original log message: Adding full bibliography for 4127277--4127278.cif. |
4127277.cif |
| 215327 | 2019-05-21 | cif/ Adding structures of 4127277 via cif-deposit CGI script. |
4127277.cif |
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Users of the data should acknowledge the original authors of the
structural data.