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Information card for entry 4514633
Preview
| Coordinates | 4514633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 N3 O4 S |
|---|---|
| Calculated formula | C15 H17 N3 O4 S |
| SMILES | S(=O)(=O)(Nc1onc(c1C)C)c1ccc(NC(=O)CC=C)cc1 |
| Title of publication | Alkene Synthesis by Photocatalytic Chemoenzymatically Compatible Dehydrodecarboxylation of Carboxylic Acids and Biomass |
| Authors of publication | Nguyen, Vu T.; Nguyen, Viet D.; Haug, Graham C.; Dang, Hang T.; Jin, Shengfei; Li, Zhiliang; Flores-Hansen, Carsten; Benavides, Brenda S.; Arman, Hadi D.; Larionov, Oleg V. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9485 |
| a | 13.3181 ± 0.0012 Å |
| b | 6.9639 ± 0.0004 Å |
| c | 17.0635 ± 0.0015 Å |
| α | 90° |
| β | 90.091 ± 0.008° |
| γ | 90° |
| Cell volume | 1582.6 ± 0.2 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0978 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514633.cif |
| 219816 | 2019-10-28 | cif/ Adding structures of 4514633 via cif-deposit CGI script. |
4514633.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.