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Information card for entry 4507773
Preview
| Coordinates | 4507773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Cl2 N O2 S |
|---|---|
| Calculated formula | C19 H19 Cl2 N O2 S |
| SMILES | S(=O)(=O)(N1CCC=C(C1c1ccccc1Cl)CCl)c1ccc(cc1)C |
| Title of publication | Highly Selective FeCl3-Catalyzed Cyclization of β-Sulfonamidoallenes or β-Allenols and Aldehydes |
| Authors of publication | Cheng, Jiajia; Tang, Xinjun; Ma, Shengming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 663 |
| a | 7.077 ± 0.002 Å |
| b | 7.792 ± 0.002 Å |
| c | 17.241 ± 0.005 Å |
| α | 83.163 ± 0.006° |
| β | 83.039 ± 0.006° |
| γ | 75.993 ± 0.006° |
| Cell volume | 911.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507773.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507773.cif |
| 85694 | 2013-05-07 | cif/ Adding structures of 4507773 via cif-deposit CGI script. |
4507773.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.