Information card for entry 7054608

Structure parameters

• Formula: C24 H21 N3 O2
• Calculated formula: C24 H21 N3 O2
• SMILES: N1(N=C(/C(C1=O)=C(/Nc1cc(O)c(cc1)C)c1ccccc1)C)c1ccccc1
• Title of publication: Proteasome inhibition and cytostatic effects on human cancer cells by pyrazolone-enamines: a combined crystallographic, structural and computational study
• Authors of publication: Yan, Xingchen; Xu, Jiakun; Wu, Xiaojing; Zhang, Zhongyu; Zhang, Xia; Fan, Yuhua; Bi, Caifeng
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 2168
• a: 7.2287 ± 0.0006 Å
• b: 11.0934 ± 0.0009 Å
• c: 14.0509 ± 0.0014 Å
• α: 107.981 ± 0.002°
• β: 99.534 ± 0.001°
• γ: 105.146 ± 0.001°
• Cell volume: 996.58 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No