Information card for entry 4109575

Structure parameters

• Formula: C31 H36 N2 O4 S2
• Calculated formula: C31 H36 N2 O4 S2
• SMILES: S(=O)(=O)(N1C[C@H]2C(=C3[C@H](CC2)CN(S(=O)(=O)c2ccc(cc2)C)C3)C1)c1ccc(cc1)C.c1(ccccc1)C
• Title of publication: Ruthenium-Catalyzed [2 + 2 + 2] Cocyclization of Diene-yne
• Authors of publication: Daisuke Tanaka; Yoshihiro Sato; Miwako Mori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7730 - 7731
• a: 30.7329 ± 0.0005 Å
• b: 12.1699 ± 0.0002 Å
• c: 15.1349 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5660.7 ± 0.15 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No