Information card for entry 4022298

Structure parameters

• Formula: C16 H23 N O2 S2
• Calculated formula: C16 H23 N O2 S2
• SMILES: c1(C2SCCCS2)c(cccc1)N(C)C(=O)OC(C)(C)C
• 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: 9.4397 ± 0.0001 Å
• b: 11.8345 ± 0.0002 Å
• c: 15.6919 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1753.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No