Information card for entry 4038597

Structure parameters

• Formula: C30 H43 N3 O8
• Calculated formula: C30 H43 N3 O8
• SMILES: O1C(=O)N(c2c(c3c(cc12)C(=O)N(C3=O)CC(=O)OC(C)(C)C)CCN(C(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C
• Title of publication: Triggering the Antitumor Activity of Acyclic Enediyne through Maleimide Assisted Rearrangement and Cycloaromatization.
• Authors of publication: Zhang, Mengsi; Li, Baojun; Chen, Huimin; Lu, Haotian; Ma, Hailong; Cheng, Xiaoyu; Wang, Wenbo; Wang, Yue; Ding, Yun; Hu, Aiguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.8334 ± 0.0003 Å
• b: 17.4964 ± 0.0003 Å
• c: 19.2021 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6327.41 ± 0.18 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302.61 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No