Information card for entry 4514300

Structure parameters

• Formula: C29 H29 N O3 S
• Calculated formula: C29 H29 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C3=C([C@@H](c4ccccc4)[C@H]2c2ccccc2)COC3)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](C3=C([C@H](c4ccccc4)[C@@H]2c2ccccc2)COC3)C1)c1ccc(cc1)C
• Title of publication: Alternative Routes to Tricyclic Cyclohexenes with Trinuclear Palladium Complexes
• Authors of publication: Lanzi, Matteo; Cañeque, Tatiana; Marchiò, Luciano; Maggi, Raimondo; Bigi, Franca; Malacria, Max; Maestri, Giovanni
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 144
• a: 19.9655 ± 0.0017 Å
• b: 9.2515 ± 0.0008 Å
• c: 27.268 ± 0.002 Å
• α: 90°
• β: 104.314 ± 0.002°
• γ: 90°
• Cell volume: 4880.3 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No