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Information card for entry 7239051
Preview
| Coordinates | 7239051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Bromophenyl)-6-(methylamino)-5-nitro-2-phenyl- 4H-pyran-3-carbonitrile |
|---|---|
| Formula | C19 H14 Br N3 O3 |
| Calculated formula | C19 H14 Br N3 O3 |
| Title of publication | A one-pot three-component domino protocol for the synthesis of penta-substituted 4H-pyrans |
| Authors of publication | Sivakumar, Sathiyamoorthi; Kanchithalaivan, Selvaraj; Kumar, Raju Ranjith |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 32 |
| Pages of publication | 13357 |
| a | 7.8668 ± 0.0002 Å |
| b | 15.1461 ± 0.0003 Å |
| c | 15.4604 ± 0.0004 Å |
| α | 77.883 ± 0.001° |
| β | 89.983 ± 0.001° |
| γ | 78 ± 0.001° |
| Cell volume | 1759.92 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
7239051.cif |
| 244523 | 2019-11-28 | cif/ Adding structures of 7239051 via cif-deposit CGI script. |
7239051.cif |
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Users of the data should acknowledge the original authors of the
structural data.