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Information card for entry 4129405
Preview
| Coordinates | 4129405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-2-(-(naphtalen-2-yl)allyl)-1,3-dithiolane |
|---|---|
| Formula | C16 H16 S2 |
| Calculated formula | C16 H16 S2 |
| Title of publication | Formaldehyde N,N-dialkylhydrazones as neutral formyl anion equivalents in iridium-catalyzed asymmetric allylic substitution. |
| Authors of publication | Breitler, Simon; Carreira, Erick M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 16 |
| Pages of publication | 5296 - 5299 |
| a | 5.5932 ± 0.0001 Å |
| b | 11.272 ± 0.0002 Å |
| c | 22.6456 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1427.73 ± 0.04 Å3 |
| Cell temperature | 223.2 ± 0.2 K |
| Ambient diffraction temperature | 223.2 ± 0.2 K |
| Number of distinct elements | 3 |
| 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4129405.cif |
| 240120 | 2019-11-25 | cif/ Adding structures of 4129405 via cif-deposit CGI script. |
4129405.cif |
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Users of the data should acknowledge the original authors of the
structural data.