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Information card for entry 4123848
Preview
| Coordinates | 4123848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O2 S |
|---|---|
| Calculated formula | C13 H15 N O2 S |
| SMILES | s1c2C3N(C(=O)CCC(=O)CC3)CCc2cc1 |
| Title of publication | Modular Access to Substituted Azocanes via a Rhodium-Catalyzed Cycloaddition-Fragmentation Strategy. |
| Authors of publication | Shaw, Megan H.; Croft, Rosemary A.; Whittingham, William G.; Bower, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8054 - 8057 |
| a | 8.2286 ± 0.0004 Å |
| b | 15.3312 ± 0.0006 Å |
| c | 10.0438 ± 0.0004 Å |
| α | 90° |
| β | 110.881 ± 0.0018° |
| γ | 90° |
| Cell volume | 1183.86 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123848.cif |
| 140112 | 2015-07-05 | cif/ Updating files of 4123848, 4123849, 4123850 Original log message: Adding full bibliography for 4123848--4123850.cif. |
4123848.cif |
| 139422 | 2015-06-20 | cif/ Adding structures of 4123848 via cif-deposit CGI script. |
4123848.cif |
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Users of the data should acknowledge the original authors of the
structural data.