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Information card for entry 4106146
Preview
| Coordinates | 4106146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | LM1MG50B |
|---|---|
| Formula | C17 H21 N O2 S |
| Calculated formula | C17 H21 N O2 S |
| SMILES | N1(C[C@@H]2[C@@H](C(=C\C)\[C@@H]2C1)C=C)S(=O)(=O)c1ccc(cc1)C.N1(C[C@H]2[C@H](C(=C\C)\[C@H]2C1)C=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 | 13.2099 ± 0.0005 Å |
| b | 8.1963 ± 0.0004 Å |
| c | 15.3135 ± 0.0006 Å |
| α | 90° |
| β | 108.232 ± 0.003° |
| γ | 90° |
| Cell volume | 1574.79 ± 0.12 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
4106146.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. |
4106146.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106146.cif |
| 52937 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106146 via cif-deposit CGI script. |
4106146.cif |
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