Information card for entry 4128383

Structure parameters

• Formula: C21 H20 Br N3 O
• Calculated formula: C21 H20 Br N3 O
• SMILES: Brc1ccc(c2nnn(c2)[C@@H]2CCCC=C2c2ccc(OC)cc2)cc1
• Title of publication: Enantioselective Copper Catalyzed Alkyne-Azide Cycloaddition by Dynamic Kinetic Resolution.
• Authors of publication: Liu, En-Chih; Topczewski, Joseph J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 13
• Pages of publication: 5135 - 5138
• a: 5.4657 ± 0.0002 Å
• b: 13.2961 ± 0.0005 Å
• c: 25.2012 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.43 ± 0.12 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: 0.0342
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No