Information card for entry 7150156

Structure parameters

• Formula: C13 H20 Cl N S
• Calculated formula: C13 H20 Cl N S
• SMILES: [Cl-].S(C1C([NH2+]CCC1)(C)C)c1ccccc1
• Title of publication: Selective five- and six-membered cyclic amine syntheses via capture of episulfonium ions.
• Authors of publication: Fox, David J.; Morley, Thomas J.; Taylor, Sarah; Warren, Stuart
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1369 - 1371
• a: 8.5638 ± 0.0003 Å
• b: 14.0302 ± 0.0005 Å
• c: 23.1201 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2777.92 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No