Information card for entry 1554274

Structure parameters

• Formula: C74 H91 N2 O24
• Calculated formula: C74 H91 N2 O24
• SMILES: [C@@]12([C@]3([C@@H]([C@@]([C@@H]([C@@H](C(=O)OC)O)[C@@]1([C@H]1C(=C3O)C3=C(C4=C5C6=C(O)[C@]7([C@@]8(OC(=O)C(C)C)[C@]([C@@H]6CC[C@]5(C)[C@@H](c5ccoc5)OC4=O)(C)[C@H]([C@H](O)C(=O)OC)[C@](C)(C8)[C@H]7OC(=O)C(C)C)O)C(=O)O[C@@H]([C@]3(CC1)C)c1cocc1)C)(C)C2)O/C(=C(/C)C)[O-])O)OC(=O)C(C)C.N#CC.N#CC
• Title of publication: Scaffold diversity-oriented synthesis of limonoid dimers: discovery of an axially chiral agent within vivoanti-breast cancer activity
• Authors of publication: Li, Wan-Shan; Yang, Yang; Liu, Jun-Jun; Shen, Li; Shi, Zhi; Wu, Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1079
• a: 15.2487 ± 0.0011 Å
• b: 16.1229 ± 0.0011 Å
• c: 29.1352 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7163 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No