Information card for entry 7054609

Structure parameters

• Formula: C27 H25 N3 O6
• Calculated formula: C27 H25 N3 O6
• SMILES: N(/C(c1ccccc1)=C/1C(=O)N(N=C1C)c1ccccc1)c1cc(C(=O)O)cc(C(=O)O)c1.OCC
• 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: 8.4482 ± 0.0007 Å
• b: 10.4238 ± 0.0011 Å
• c: 13.9303 ± 0.0012 Å
• α: 86.458 ± 0.002°
• β: 77.239 ± 0.001°
• γ: 86.317 ± 0.002°
• Cell volume: 1192.54 ± 0.19 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: 0.1562
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No