Information card for entry 7054604

Structure parameters

• Formula: C26 H25 N3 O4
• Calculated formula: C26 H25 N3 O4
• SMILES: N(/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1ccccc1)c1ccc(CC(=O)O)cc1.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: 10.1589 ± 0.0011 Å
• b: 11.3338 ± 0.0012 Å
• c: 11.6688 ± 0.0014 Å
• α: 68.322 ± 0.001°
• β: 67.396 ± 0.001°
• γ: 82.841 ± 0.002°
• Cell volume: 1152.4 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No