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Information card for entry 7213460
Preview
| Coordinates | 7213460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-cyano-6-(4-chlorophenyl)-4-[Bis(4-fluorophenyl)piperazino]-2H-pyran-2-one |
|---|---|
| Formula | C29 H22 Cl F2 N3 O2 |
| Calculated formula | C29 H22 Cl F2 N3 O2 |
| SMILES | Clc1ccc(c2oc(=O)c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)C#N)cc1 |
| Title of publication | One-pot synthesis of unsymmetrical biaryls from suitably functionalized 2H-pyran-2-ones through carbanion-induced ring-transformation reactions |
| Authors of publication | Ram, Vishnu J.; Srivastava, Pratibha; Agarwal, Nidhi; Sharon, Ashoke; Maulik, Prakas R. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 16 |
| Pages of publication | 1953 |
| a | 44.292 ± 0.004 Å |
| b | 7.662 ± 0.001 Å |
| c | 14.949 ± 0.001 Å |
| α | 90° |
| β | 92.71° |
| γ | 90° |
| Cell volume | 5067.5 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1369 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213460.cif |
| 180465 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34. |
7213460.cif |
| 96300 | 2014-01-29 | cif/ Adding structures of 7213460, 7213461 via cif-deposit CGI script. |
7213460.cif |
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Users of the data should acknowledge the original authors of the
structural data.