Information card for entry 4036273

Structure parameters

• Formula: C22 H15 Br N2 O
• Calculated formula: C22 H15 Br N2 O
• SMILES: Brc1ccc(cc1)/C=C\1C(=NN(c2ccccc2)C1=O)c1ccccc1
• Title of publication: Synthesis of 4-Arylidenepyrazolones by a Gold-Catalyzed Cyclization/Arylidene Group Transfer Cascade of N-Propioloyl Hydrazones.
• Authors of publication: Ding, Zong-Cang; Tang, Hai-Tao; Li, Ren-Hao; Ju, Lu-Chuan; Zhan, Zhuang-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9307 - 9313
• a: 7.1795 ± 0.0014 Å
• b: 10.267 ± 0.002 Å
• c: 13.022 ± 0.003 Å
• α: 73.24 ± 0.03°
• β: 86.19 ± 0.03°
• γ: 71.15 ± 0.03°
• Cell volume: 869.4 ± 0.4 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.435
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No