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Information card for entry 7153758
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| Coordinates | 7153758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ?acyl |
|---|---|
| Chemical name | 4,5-dibromo-N-(3-(imidazo[1,2-a]pyrimidin-3-yl)-3-oxopropyl)-1H-pyrrole-2-carboxamide ? |
| Formula | C15 H12 Br2 Cl3 N5 O2 |
| Calculated formula | C15 H12 Br2 Cl3 N5 O2 |
| SMILES | c1(c(cc(C(=O)NCCC(=O)c2cnc3ncccn23)[nH]1)Br)Br.C(Cl)(Cl)Cl |
| Title of publication | Total syntheses of oroidin, hymenidin and clathrodin. |
| Authors of publication | Rasapalli, Sivappa; Kumbam, Venkatreddy; Dhawane, Abasaheb N.; Golen, James A.; Lovely, Carl J.; Rheingold, Arnold L. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 25 |
| Pages of publication | 4133 - 4137 |
| a | 10.979 ± 0.004 Å |
| b | 10.814 ± 0.004 Å |
| c | 16.912 ± 0.006 Å |
| α | 90° |
| β | 99.916 ± 0.005° |
| γ | 90° |
| Cell volume | 1977.9 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153758.cif |
| 180323 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37. |
7153758.cif |
| 111413 | 2014-04-23 | cif/ Adding structures of 7153758 via cif-deposit CGI script. |
7153758.cif |
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Users of the data should acknowledge the original authors of the
structural data.