Information card for entry 4113230

Structure parameters

• Formula: C15 H18 N O S
• Calculated formula: C15 H25 N O S
• SMILES: S(=O)(N[C@H]([C@@H](Cc1ccccc1)C)C)C(C)(C)C
• Title of publication: Asymmetric α-Alkylation of N'-tert-Butanesulfinyl Amidines. Application to the Total Synthesis of (6R,7S)-7-Amino-7,8-dihydro-α-bisabolene
• Authors of publication: Takuya Kochi; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15652 - 15653
• a: 10.911 ± 0.001 Å
• b: 5.8659 ± 0.0007 Å
• c: 11.923 ± 0.001 Å
• α: 90°
• β: 96.868 ± 0.002°
• γ: 90°
• Cell volume: 757.63 ± 0.13 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.974
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No