Information card for entry 4023649

Structure parameters

• Formula: C18 H18 Br N3 O3
• Calculated formula: C18 H18 Br N3 O3
• SMILES: Brc1cc(N(=O)=O)c(N/N=C(/c2c3[C@H]([C@H](Oc3ccc2)C)C)C)cc1
• Title of publication: Enantioselective Intramolecular Hydroarylation of Alkenes via Directed C-H Bond Activation
• Authors of publication: Hitoshi Harada; Reema K. Thalji; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6772 - 6779
• a: 8.7592 ± 0.0009 Å
• b: 15.607 ± 0.002 Å
• c: 12.872 ± 0.001 Å
• α: 90°
• β: 97.255 ± 0.002°
• γ: 90°
• Cell volume: 1745.6 ± 0.3 ų
• Cell temperature: 261.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No