Information card for entry 4513454

Structure parameters

• Formula: C15 H13 Br N2
• Calculated formula: C15 H13 Br N2
• SMILES: Brc1ccc(N2N=CC[C@@H]2c2ccccc2)cc1
• Title of publication: Copper-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Acetates with Hydrazines: Enantioselective Synthesis of Optically Active 2-Pyrazolines
• Authors of publication: Zhang, De-Yang; Shao, Long; Xu, Jie; Hu, Xiang-Ping
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 5026
• a: 15.9607 ± 0.0008 Å
• b: 15.9607 ± 0.0008 Å
• c: 5.4313 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383.59 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No