Information card for entry 4033968

Structure parameters

• Formula: C26 H21 Br N2 O
• Calculated formula: C26 H21 Br N2 O
• SMILES: BrCC(=C)N1C(=C(C(=C)c2ccccc2)C(=O)N1c1ccccc1)c1ccccc1
• Title of publication: Regioselective N-Addition/Substitution Reaction of α-Alkylidene Pyrazolinones with Propargyl Sulfonium Salts to Construct Allylthio-Containing Pyrazolones.
• Authors of publication: Shen, Shou-Jie; Du, Xiao-Li; Xu, Xiao-Li; Zhao, Ming-Gang; Liang, Jin-Yan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12520 - 12531
• a: 7.0382 ± 0.0002 Å
• b: 12.4284 ± 0.0004 Å
• c: 25.3081 ± 0.0008 Å
• α: 90°
• β: 95.463 ± 0.003°
• γ: 90°
• Cell volume: 2203.73 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No