Information card for entry 7130950

Structure parameters

• Formula: C23 H23 Cl4 N O10
• Calculated formula: C23 H23 Cl4 N O10
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c2C(=O)N(OC(=O)[C@H]3O[C@]4(OC(O[C@@]4(C(=O)OCC)C)(C)C)CC[C@@H]3OC)C(=O)c12
• Title of publication: Convergent Synthesis of Tetrahydropyranyl Side Chain of Verucopeptin, an Antitumor Antibiotic Active against Multidrug-resistant Cancers
• Authors of publication: Sun, Yuanjun; Tang, Wenhao; Ni, Huxin; Wang, Mei; Huang, Bin; Long, Yaqiu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.1465 ± 0.0003 Å
• b: 8.8611 ± 0.0003 Å
• c: 38.0503 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746.74 ± 0.16 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No