Information card for entry 4127055

Structure parameters

• Formula: C13 H18 Cl N
• Calculated formula: C13 H18 Cl N
• SMILES: [C@@H](C1CC1)(C=C)[NH2+]Cc1ccccc1.[Cl-]
• Title of publication: Amphiphilic π-Allyliridium C,O-Benzoates Enable Regio- and Enantioselective Amination of Branched Allylic Acetates Bearing Linear Alkyl Groups
• Authors of publication: Meza, Arismel Tena; Wurm, Thomas; Smith, Lewis; Kim, Seung Wook; Zbieg, Jason R.; Stivala, Craig E.; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 10.993 ± 0.002 Å
• b: 9.035 ± 0.003 Å
• c: 13.737 ± 0.004 Å
• α: 90°
• β: 109.866 ± 0.007°
• γ: 90°
• Cell volume: 1283.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No