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Information card for entry 4106147
Preview
| Coordinates | 4106147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O2 S |
|---|---|
| Calculated formula | C16 H21 N O2 S |
| SMILES | N1(C[C@@H]2[C@H](/C(=C/C)[C@@H]2C1)C)S(=O)(=O)c1ccc(cc1)C.N1(C[C@H]2[C@@H](/C(=C/C)[C@H]2C1)C)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Ruthenium-Catalyzed (2 + 2) Intramolecular Cycloaddition of Allenenes |
| Authors of publication | Moisés Gulías; Alba Collado; Beatriz Trillo; Fernando López; Enrique Oñate; Miguel A. Esteruelas; José L. Mascareñas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 7660 - 7663 |
| a | 9.6615 ± 0.0005 Å |
| b | 10.1911 ± 0.0006 Å |
| c | 16.0319 ± 0.0009 Å |
| α | 90° |
| β | 104.37 ± 0.002° |
| γ | 90° |
| Cell volume | 1529.14 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106147.cif |
| 178807 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106147.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106147.cif |
| 52938 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106147 via cif-deposit CGI script. |
4106147.cif |
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