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Information card for entry 7054729
Preview
| Coordinates | 7054729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 Cl N4 O4 |
|---|---|
| Calculated formula | C20 H19 Cl N4 O4 |
| SMILES | N1(c2ccc(cc2C(Cn2cc(COc3ccccc3OC)nn2)(C1=O)O)Cl)C |
| Title of publication | One-pot ‘click’ reaction from spiro-epoxides catalyzed by Cu(I)-pyrrolidinyl-oxazole-carboxamide |
| Authors of publication | Senwar, Kishna Ram; Sharma, Pankaj; Nekkanti, Shalini; Manda, Sathish; Kamal, Ahmed; Balasubramanian, Sridhar; Nagula, Shankaraiah |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3973 - 3981 |
| a | 11.2664 ± 0.0018 Å |
| b | 13.069 ± 0.002 Å |
| c | 13.687 ± 0.002 Å |
| α | 90° |
| β | 90.327 ± 0.001° |
| γ | 90° |
| Cell volume | 2015.2 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054729.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7054729.cif |
| 180101 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054729.cif |
| 133758 | 2015-03-10 | cif/ Adding structures of 7054729 via cif-deposit CGI script. |
7054729.cif |
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Users of the data should acknowledge the original authors of the
structural data.