Information card for entry 4119972

Structure parameters

• Formula: C26 H23 Br N2 O
• Calculated formula: C26 H23 Br N2 O
• SMILES: Brc1cc(ccc1)/C=C/C[C@@]1(Cc2ccccc2)C(=NN(c2ccccc2)C1=O)C
• Title of publication: Pd-Catalyzed Asymmetric Allylic Alkylation of Pyrazol-5-ones with Allylic Alcohols: The Role of the Chiral Phosphoric Acid in C-O Bond Cleavage and Stereocontrol
• Authors of publication: Zhong-Lin Tao; Wen-Quan Zhang; Dian-Feng Chen; Arafate Adele; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9255 - 9258
• a: 9.4592 ± 0.0008 Å
• b: 7.737 ± 0.0004 Å
• c: 16.0848 ± 0.0014 Å
• α: 90°
• β: 102.562 ± 0.008°
• γ: 90°
• Cell volume: 1149 ± 0.16 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1374
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No