Information card for entry 4022297

Structure parameters

• Formula: C20 H29 N O4 S2
• Calculated formula: C20 H29 N O4 S2
• SMILES: S1C(SCCC1)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc1
• Title of publication: Synthesis of 2-Substituted Benzofurans and Indoles Using Functionalized Titanium Benzylidene Reagents on Solid Phase
• Authors of publication: Calum Macleod; Gordon J. McKiernan; Emma J. Guthrie; Louis J. Farrugia; Dieter W. Hamprecht; Jackie Macritchie; Richard C. Hartley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 387 - 401
• a: 20.4174 ± 0.0002 Å
• b: 9.8001 ± 0.0001 Å
• c: 23.2325 ± 0.0002 Å
• α: 90°
• β: 103.32°
• γ: 90°
• Cell volume: 4523.58 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No