Information card for entry 4023626

Structure parameters

• Formula: C24 H29 N O5 S2
• Calculated formula: C24 H29 N O5 S2
• SMILES: C[C@]1(C[C@H](CC(C)(C)C1=C=C/C(=C/CS(=O)(=O)c1nc2ccccc2s1)C)OC(=O)C)O
• Title of publication: Stereoselective Stille Coupling of Enantiopure Haloallenes and Alkenylstannanes for the Synthesis of Allenyl Carotenoids. Experimental and Computational Studies
• Authors of publication: Belén Vázquez; Raquel Pereira; Martιn Pérez; Rosana Álvarez; Angel R. de Lera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6534 - 6541
• a: 10.2154 ± 0.0008 Å
• b: 21.8191 ± 0.0017 Å
• c: 11.5734 ± 0.0009 Å
• α: 90°
• β: 106.447 ± 0.002°
• γ: 90°
• Cell volume: 2474.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No