Information card for entry 4027166

Structure parameters

• Formula: C17 H22 Br N O2 S
• Calculated formula: C17 H22 Br N O2 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C[C@H](C1)C)[C@H](C#C)C
• Title of publication: A Piperidine Chiron for the Veratrum Alkaloids
• Authors of publication: Douglass F. Taber; Peter W. DeMatteo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4235 - 4241
• a: 7.878 ± 0.002 Å
• b: 14.177 ± 0.004 Å
• c: 8.466 ± 0.002 Å
• α: 90°
• β: 104.818 ± 0.004°
• γ: 90°
• Cell volume: 914.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No