Information card for entry 7117847

Structure parameters

• Formula: C74 H80 F2 N4 O12 S4
• Calculated formula: C74 H80 F2 N4 O12 S4
• SMILES: S(=O)(=O)(OC[C@@H](N(S(=O)C(C)(C)C)Cc1ccccc1)C[C@@]1([C@]2(C[C@H](N(S(=O)C(C)(C)C)Cc3ccccc3)COS(=O)(=O)c3ccc(F)cc3)c3c(N(C2=O)Cc2ccccc2)cccc3)c2ccccc2N(C1=O)Cc1ccccc1)c1ccc(F)cc1.O(C(=O)C)CC
• Title of publication: Copper catalyzed sequential arylation-oxidative dimerization of o-haloanilides: synthesis of dimeric HPI alkaloids
• Authors of publication: Xianfu Shen; Yongyun Zhou; Yongkai Xi; Jingfeng Zhao; Hongbin Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14873
• a: 10.1404 ± 0.0009 Å
• b: 25.087 ± 0.002 Å
• c: 27.663 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7037.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No