Information card for entry 4134364

Structure parameters

• Formula: C7 H15 Cl I N O
• Calculated formula: C7 H15 Cl I N O
• SMILES: C([C@@]1([C@@H](CCCC1)I)[NH3+])O.[Cl-].C([C@]1([C@H](CCCC1)I)[NH3+])O.[Cl-]
• Title of publication: <i>Vicinal</i>, Double C-H Functionalization of Alcohols via an Imidate Radical-Polar Crossover Cascade.
• Authors of publication: Prusinowski, Allen F.; Twumasi, Raymond K.; Wappes, Ethan A.; Nagib, David A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 11
• Pages of publication: 5429 - 5438
• a: 12.0579 ± 0.0003 Å
• b: 6.4915 ± 0.0002 Å
• c: 13.4589 ± 0.0004 Å
• α: 90°
• β: 108.766 ± 0.003°
• γ: 90°
• Cell volume: 997.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No