Information card for entry 1520516

Structure parameters

• Formula: C25 H29 N O5 S
• Calculated formula: C25 H29 N O5 S
• SMILES: [C@@H]1(CC2=C(CCCC2(C)C)C[C@@]1(c1ccc(cc1)N(=O)=O)O)S(=O)(=O)c1ccc(cc1)C.[C@H]1(CC2=C(CCCC2(C)C)C[C@]1(c1ccc(cc1)N(=O)=O)O)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of Substituted Benzenes via Bi(OTf)3-Mediated Intramolecular Carbonyl Allylation of α-Prenyl or α-Geranyl β-Arylketosulfones.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3142 - 3145
• a: 30.166 ± 0.004 Å
• b: 11.6914 ± 0.0015 Å
• c: 14.2065 ± 0.0018 Å
• α: 90°
• β: 113.297 ± 0.003°
• γ: 90°
• Cell volume: 4601.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0591
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No