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Information card for entry 4515837
Preview
| Coordinates | 4515837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 Cl2 N3 O3 S |
|---|---|
| Calculated formula | C31 H27 Cl2 N3 O3 S |
| Title of publication | CsF-Catalyzed Transannulation Reaction of Oxazolones: Diastereoselective Synthesis of Diversified trans- N-(6-Oxo-1,4,5,6-tetrahydropyrimidin-5-yl)benzamides with Arylidene Azlactones and Amidines. |
| Authors of publication | Parhizkar, Golnaz; Khosropour, Ahmad Reza; Mohammadpoor-Baltork, Iraj; Parhizkar, Elahehnaz; Amiri Rudbari, Hadi |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 6 |
| Pages of publication | 358 - 365 |
| a | 29.879 ± 0.006 Å |
| b | 10.897 ± 0.002 Å |
| c | 9.1788 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2988.5 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.631 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4515837.cif |
| 225937 | 2019-11-10 | cif/ Adding structures of 4515837 via cif-deposit CGI script. |
4515837.cif |
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Users of the data should acknowledge the original authors of the
structural data.