Information card for entry 7054607

Structure parameters

• Formula: C32 H34 N4 O3
• Calculated formula: C32 H34 N4 O3
• SMILES: N1(N=C(/C(C1=O)=C(/Nc1ccc(cc1)Cc1ccc(N)cc1)c1ccccc1)C)c1ccccc1.OC.OC
• 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: 9.5274 ± 0.0008 Å
• b: 10.4205 ± 0.0009 Å
• c: 14.7518 ± 0.0013 Å
• α: 77.254 ± 0.001°
• β: 82.096 ± 0.001°
• γ: 84.377 ± 0.002°
• Cell volume: 1411.4 ± 0.2 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: 0.2033
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No