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Information card for entry 1513599
Preview
| Coordinates | 1513599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N4 O7 |
|---|---|
| Calculated formula | C22 H22 N4 O7 |
| SMILES | O1C(N)=C(C#N)C(c2c(nn(c3ccccc3)c12)C(=O)OC)(CC(=O)OCC)C(=O)OCC |
| Title of publication | Magnetically retrievable nano crystalline CuFe2O4 catalyzed multi-component reaction: a facile and efficient synthesis of functionalized dihydropyrano[2,3-c]pyrazole, pyrano[3,2-c]coumarin and 4H-chromene derivatives in aqueous media |
| Authors of publication | Pradhan, Koyel; Paul, Sanjay; Das, Asish R. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 822 |
| a | 8.549 ± 0.005 Å |
| b | 11.18 ± 0.005 Å |
| c | 12.73 ± 0.005 Å |
| α | 91.165 ± 0.005° |
| β | 104.363 ± 0.005° |
| γ | 110.189 ± 0.005° |
| Cell volume | 1098.7 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1858 |
| Weighted residual factors for all reflections included in the refinement | 0.2153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513599.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513599.cif |
| 105079 | 2014-03-11 | cif/ Adding structures of 1513597, 1513598, 1513599 via cif-deposit CGI script. |
1513599.cif |
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Users of the data should acknowledge the original authors of the
structural data.