Information card for entry 1507002

Structure parameters

• Formula: C16 H28 N2 O5 S
• Calculated formula: C16 H28 N2 O5 S
• SMILES: S(=O)(N[C@H]([C@@H](CC1OCCO1)C#N)CCC1OCCO1)C(C)(C)C
• Title of publication: Self-condensation of N-tert-butanesulfinyl aldimines: application to the rapid asymmetric synthesis of biologically important amine-containing compounds.
• Authors of publication: Schenkel, Laurie B.; Ellman, Jonathan A.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3621 - 3624
• a: 6.1035 ± 0.0003 Å
• b: 8.9701 ± 0.0005 Å
• c: 9.7458 ± 0.0005 Å
• α: 117.015 ± 0.001°
• β: 93.643 ± 0.001°
• γ: 94.915 ± 0.001°
• Cell volume: 470.44 ± 0.04 ų
• Cell temperature: 170.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No