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Information card for entry 4087872
Preview
| Coordinates | 4087872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 Cl2 N2 O P S |
|---|---|
| Calculated formula | C21 H21 Cl2 N2 O P S |
| SMILES | S=P(c1cc(NC(=O)N)ccc1)(c1c(C)cccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Highly Enantioselective Pd-Catalyzed Synthesis of P-Stereogenic Supramolecular Phosphines, Self-Assembly, and Implication |
| Authors of publication | Koshti, Vijay S.; Mote, Nilesh R.; Gonnade, Rajesh G.; Chikkali, Samir H. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 20 |
| Pages of publication | 4802 |
| a | 15.1568 ± 0.0003 Å |
| b | 9.2688 ± 0.0002 Å |
| c | 15.4616 ± 0.0004 Å |
| α | 90° |
| β | 99.887 ± 0.001° |
| γ | 90° |
| Cell volume | 2139.87 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4087872.cif |
| 237069 | 2019-11-24 | cif/ Adding structures of 4087872 via cif-deposit CGI script. |
4087872.cif |
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Users of the data should acknowledge the original authors of the
structural data.