Information card for entry 4106146

Structure parameters

• 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 ų
• 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