Information card for entry 1554272

Structure parameters

• Formula: C74 H90 Cl12 O24
• Calculated formula: C74 H90 Cl12 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(C(=O)O[C@H]([C@@]3(CC1)C)c1ccoc1)C1=C3[C@@](CC[C@@H]4[C@]5(C)[C@@H]([C@@H](O)C(=O)OC)[C@]6(C[C@]5(OC(=O)C(C)C)[C@](C(=C34)O)(O)[C@H]6OC(=O)C(C)C)C)([C@H](c3cocc3)OC1=O)C)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 15.8696 ± 0.0006 Å
• b: 16.1185 ± 0.0005 Å
• c: 32.0556 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8199.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0957
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No