Information card for entry 4104080

Structure parameters

• Common name: KB-VI-67
• Chemical name: ellman01
• Formula: C16 H24 Cl N O S
• Calculated formula: C16 H24 Cl N O S
• SMILES: c1(ccc(cc1)Cl)[C@@H](C(=C(C)C)C)NS(C(C)(C)C)=O
• Title of publication: Asymmetric Synthesis of α-Branched Allylic Amines by the Rh(I)-Catalyzed Addition of Alkenyltrifluoroborates to N-tert-Butanesulfinyl Aldimines
• Authors of publication: Katrien Brak; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3850 - 3851
• a: 9.6892 ± 0.001 Å
• b: 9.9873 ± 0.001 Å
• c: 10.4863 ± 0.0011 Å
• α: 78.256 ± 0.002°
• β: 64.72 ± 0.001°
• γ: 75.357 ± 0.002°
• Cell volume: 882.45 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No