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Information card for entry 7213461
Preview
| Coordinates | 7213461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(4-chlorophenyl)-2-(2-pyridyl piperazino)-6-cyclopropyl benzonitrile |
|---|---|
| Formula | C25 H23 Cl N4 |
| Calculated formula | C25 H23 Cl N4 |
| SMILES | Clc1ccc(c2cc(c(c(N3CCN(c4ncccc4)CC3)c2)C#N)C2CC2)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 | 8.452 ± 0.001 Å |
| b | 12.398 ± 0.001 Å |
| c | 21.137 ± 0.002 Å |
| α | 75.02 ± 0.01° |
| β | 83.19 ± 0.01° |
| γ | 81.7 ± 0.01° |
| Cell volume | 2109.6 ± 0.4 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| 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. |
7213461.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. |
7213461.cif |
| 96300 | 2014-01-29 | cif/ Adding structures of 7213460, 7213461 via cif-deposit CGI script. |
7213461.cif |
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Users of the data should acknowledge the original authors of the
structural data.