Information card for entry 1553261

Structure parameters

• Formula: C27 H32 N2 O4
• Calculated formula: C27 H32 N2 O4
• SMILES: O1c2c(OC1)cc1c(c2)ccc2c1N(Cc1cc(OC)c(OC)cc21)CCCN(CC)CC
• Title of publication: Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents.
• Authors of publication: Zhang, Xiao-Ru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• Journal volume: 61
• Journal issue: 22
• Pages of publication: 9908 - 9930
• a: 9.41991 ± 0.00012 Å
• b: 10.1144 ± 0.00012 Å
• c: 23.7285 ± 0.0004 Å
• α: 90°
• β: 91.6653 ± 0.0013°
• γ: 90°
• Cell volume: 2259.82 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No