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Information card for entry 4515743
Preview
| Coordinates | 4515743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Cl N O4 |
|---|---|
| Calculated formula | C20 H24 Cl N O4 |
| SMILES | Clc1c([C@]2(N3C(=CCCOC3=O)[C@@H]2CCCCC)C(=O)OC)cccc1 |
| Title of publication | Ring Expansion of Bicyclic Methyleneaziridines via Concerted, Near-Barrierless [2,3]-Stevens Rearrangements of Aziridinium Ylides. |
| Authors of publication | Schmid, Steven C.; Guzei, Ilia A.; Fernández, Israel; Schomaker, Jennifer M. |
| Journal of publication | ACS catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 7907 - 7914 |
| a | 7.421 ± 0.003 Å |
| b | 16.048 ± 0.006 Å |
| c | 8.176 ± 0.003 Å |
| α | 90° |
| β | 101.174 ± 0.011° |
| γ | 90° |
| Cell volume | 955.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225868 (current) | 2019-11-10 | cif/ Adding structures of 4515743 via cif-deposit CGI script. |
4515743.cif |
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Users of the data should acknowledge the original authors of the
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