Information card for entry 4107556

Structure parameters

• Formula: C21 H21 Br N2 O
• Calculated formula: C21 H21 Br N2 O
• SMILES: Brc1ccc(C2=CC(=N\c3ccccc3OC)/N3[C@H](C2)CCC3)cc1
• Title of publication: Asymmetric Synthesis of Bicyclic Amidines via Rhodium-Catalyzed [2+2+2] Cycloaddition of Carbodiimides
• Authors of publication: Robert T. Yu; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3262 - 3263
• a: 6.4508 ± 0.0013 Å
• b: 14.332 ± 0.003 Å
• c: 38.051 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No