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Information card for entry 7239012
Preview
| Coordinates | 7239012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N,N-Dimethyl-O-((N',N'-di-Boc)-2-aminopropyl) thionocarbamate compound 37 |
|---|---|
| Formula | C16 H30 N2 O5 S |
| Calculated formula | C16 H30 N2 O5 S |
| Title of publication | Activation and regioselectivity of five-membered cyclic thionocarbamates to nucleophilic attack |
| Authors of publication | Awheda, Ismail; Saygili, Nezire; Garner, A. Christopher; Wallis, John D. |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 47 |
| Pages of publication | 24997 |
| a | 5.9611 ± 0.0002 Å |
| b | 19.2487 ± 0.0006 Å |
| c | 17.6222 ± 0.0005 Å |
| α | 90° |
| β | 94.909 ± 0.003° |
| γ | 90° |
| Cell volume | 2014.61 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239012.cif |
| 244505 | 2019-11-28 | cif/ Adding structures of 7239006, 7239007, 7239008, 7239009, 7239010, 7239011, 7239012 via cif-deposit CGI script. |
7239012.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.