Information card for entry 4120623

Structure parameters

• Common name: CS-16069
• Chemical name: hartwig45
• Formula: C24 H22 Br N
• Calculated formula: C24 H22 Br N
• SMILES: [C@H](C)(CC)n1cc(c2cc(ccc12)c1ccc(cc1)c1ccccc1)Br
• Title of publication: Iridium-Catalyzed, Intermolecular Hydroamination of Unactivated Alkenes with Indoles.
• Authors of publication: Sevov, Christo S.; Zhou, Jianrong Steve; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3200
• a: 7.7727 ± 0.0004 Å
• b: 10.1494 ± 0.0006 Å
• c: 24.4112 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.76 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No