Information card for entry 1549904

Structure parameters

• Chemical name: NLL153
• Formula: C17 H21 N O2 S
• Calculated formula: C17 H21 N O2 S
• SMILES: S(=O)(=O)(N1C[C@H]2C=CCCC=C[C@H]2C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2C=CCCC=C[C@@H]2C1)c1ccc(cc1)C
• Title of publication: Ni-Catalysed Intramolecular [4+4]-cycloadditions of bis-dienes towards eight-membered fused bicyclic systems: a combined experimental and computational study
• Authors of publication: Llorente, Nuria; Fernández-Pérez, Héctor; Bauzá, Antonio; Frontera, Antonio; Vidal-Ferran, Anton
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 5251
• a: 7.4134 ± 0.0003 Å
• b: 8.4142 ± 0.0003 Å
• c: 12.1239 ± 0.0004 Å
• α: 84.72 ± 0.003°
• β: 88.99 ± 0.003°
• γ: 84.549 ± 0.003°
• Cell volume: 749.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No