Information card for entry 4515514

Structure parameters

• Common name: shr484fs_LT
• Formula: C25 H38 B N O6 S
• Calculated formula: C25 H38 B N O6 S
• SMILES: B1(/C(=C\2[C@@H](CC)N(C[C@]2(CC(=O)OC)C)S(=O)(=O)c2ccc(cc2)C)C)OC(C(C)(C)O1)(C)C.B1(/C(=C\2[C@H](CC)N(C[C@@]2(CC(=O)OC)C)S(=O)(=O)c2ccc(cc2)C)C)OC(C(C)(C)O1)(C)C
• Title of publication: Rationalizing the Role of NaOtBu in Copper-Catalyzed Carboboration of Alkynes: Assembly of Allylic All-Carbon Quaternary Stereocenters
• Authors of publication: Kim-Lee, Shin-Ho; Alonso, Inés; Mauleón, Pablo; Arrayás, Ramón Gómez; Carretero, Juan C.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 8993
• a: 11.446 ± 0.0007 Å
• b: 11.5967 ± 0.0008 Å
• c: 12.3843 ± 0.0009 Å
• α: 112.094 ± 0.004°
• β: 115.7 ± 0.003°
• γ: 93.978 ± 0.004°
• Cell volume: 1318.18 ± 0.17 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No