Information card for entry 4033967

Structure parameters

• Formula: C27 H24 N2 O S
• Calculated formula: C27 H24 N2 O S
• SMILES: S(CC(=C)N1N(C(=O)C(=C1c1ccccc1)C(=C)c1ccccc1)c1ccccc1)C
• 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: 7.3362 ± 0.0003 Å
• b: 12.5626 ± 0.0004 Å
• c: 24.8378 ± 0.001 Å
• α: 90°
• β: 96.443 ± 0.003°
• γ: 90°
• Cell volume: 2274.64 ± 0.15 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: 0.0851
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No