Information card for entry 4026213

Structure parameters

• Formula: C36 H54 Br2 N2 O4 S2
• Calculated formula: C36 H54 Br2 N2 O4 S2
• 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: 8.2394 ± 0.0008 Å
• b: 11.41 ± 0.0011 Å
• c: 11.7344 ± 0.0013 Å
• α: 72.417 ± 0.001°
• β: 89.019 ± 0.002°
• γ: 70.156 ± 0.001°
• Cell volume: 984.68 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1226
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1795
• 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: Yes
• Has Fobs: No