Information card for entry 4022296

Structure parameters

• Formula: C15 H21 N O2 S2
• Calculated formula: C15 H21 N O2 S2
• SMILES: S1C(SCCC1)c1c(NC(=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: 12.9071 ± 0.0005 Å
• b: 6.4873 ± 0.0002 Å
• c: 19.0794 ± 0.0008 Å
• α: 90°
• β: 99.547 ± 0.001°
• γ: 90°
• Cell volume: 1575.43 ± 0.1 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No