Information card for entry 4028605

Structure parameters

• Formula: C16 H25 N O S
• Calculated formula: C16 H25 N O S
• SMILES: N1(CCCCC[C@@H]1c1ccccc1)S(=O)C(C)(C)C
• Title of publication: Synthesis of Nitrogenated Heterocycles by Asymmetric Transfer Hydrogenation of N-(tert-Butylsulfinyl)haloimines
• Authors of publication: Óscar Pablo; David Guijarro; Miguel Yus
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9181 - 9189
• a: 9.0663 ± 0.0017 Å
• b: 10.2171 ± 0.0019 Å
• c: 17.358 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1607.9 ± 0.5 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0564
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No