Information card for entry 4026212

Structure parameters

• Formula: C26 H26 N2 O4 S2
• Calculated formula: C26 H26 N2 O4 S2
• SMILES: S(=O)(=O)(N1C(=CN(S(=O)(=O)c2ccc(cc2)C)CC1)/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: TBAF-Mediated Reactions of 1,1-Dibromo-1-alkenes with Thiols and Amines and Regioselective Synthesis of 1,2-Heterodisubstituted Alkenes
• Authors of publication: Hui Xu; Shaojin Gu; Wanzhi Chen; Dacheng Li; Jianmin Dou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2448 - 2458
• a: 10.6539 ± 0.0013 Å
• b: 21.564 ± 0.002 Å
• c: 10.5326 ± 0.0012 Å
• α: 90°
• β: 90.132 ± 0.001°
• γ: 90°
• Cell volume: 2419.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No