Information card for entry 1505325

Structure parameters

• Formula: C16 H25 Cl2 N S
• Calculated formula: C16 H25 Cl2 N S
• SMILES: [C@@H]([C@H](C#CCCCCl)S(C)(C)C)(c1ccccc1)[NH3+].[C@H]([C@@H](C#CCCCCl)S(C)(C)C)(c1ccccc1)[NH3+].[Cl-].[Cl-]
• Title of publication: Beta-silylated homopropargylic amines via the asymmetric allenylboration of aldimines.
• Authors of publication: Gonzalez, Ana Z.; Soderquist, John A.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1081 - 1084
• a: 16.168 ± 0.003 Å
• b: 16.531 ± 0.002 Å
• c: 16.623 ± 0.004 Å
• α: 98.556 ± 0.017°
• β: 118.638 ± 0.016°
• γ: 90.865 ± 0.017°
• Cell volume: 3836.8 ± 1.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.3159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No