Information card for entry 4022299

Structure parameters

• Formula: C20 H29 N O2 S2
• Calculated formula: C20 H29 N O2 S2
• SMILES: C1(c2c(cccc2)N(C(=O)OC(C)(C)C)CC=C(C)C)SCCCS1
• 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: 14.2187 ± 0.0002 Å
• b: 9.1639 ± 0.0002 Å
• c: 17.4445 ± 0.0003 Å
• α: 90°
• β: 112.308 ± 0.001°
• γ: 90°
• Cell volume: 2102.88 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No