Information card for entry 1515546

Structure parameters

• Formula: C12 H18 Br N O2 S
• Calculated formula: C12 H18 Br N O2 S
• SMILES: BrC1=CC(=O)C=C[C@]1(NS(=O)C(C)(C)C)CC
• Title of publication: Benzoquinone-derived sulfinyl imines as versatile intermediates for alkaloid synthesis: Total synthesis of (‒)-3-demethoxyerythratidinone
• Authors of publication: Chuang, Kangway V.; Navarro, Raul; Reisman, Sarah E.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1086
• a: 9.9624 ± 0.0004 Å
• b: 17.8137 ± 0.0008 Å
• c: 12.6175 ± 0.0006 Å
• α: 90°
• β: 98.264 ± 0.002°
• γ: 90°
• Cell volume: 2215.94 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No