Information card for entry 4024244

Structure parameters

• Formula: C17 H19 I2 N O2 S
• Calculated formula: C17 H19 I2 N O2 S
• SMILES: I[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(I)c1)C)C
• Title of publication: Application of Secondary Alkyl Halides to a Domino Aryl Alkylation Reaction for the Synthesis of Aromatic Heterocycles
• Authors of publication: Alena Rudolph; Nils Rackelmann; Marc-Olivier Turcotte-Savard; Mark Lautens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 289 - 297
• a: 6.3406 ± 0.0002 Å
• b: 15.9727 ± 0.0003 Å
• c: 18.9708 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.3 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No