Information card for entry 1554275

Structure parameters

• Formula: C70 H84 O24
• Calculated formula: C70 H84 O24
• SMILES: [C@]12([C@@]3([C@H]([C@]([C@H]([C@H](C(=O)OC)O)[C@]1([C@@H]1C(=C4[C@@](CC1)([C@H](c1cocc1)OC(=O)[C@@]14OC4=C5[C@H](CC[C@@]6(C)[C@@H](OC(=O)C1=C56)c1ccoc1)[C@@]1(C)[C@@]5(C[C@@](C)([C@@H]([C@]45O)OC(=O)C(C)C)[C@@H]1[C@H](C(=O)OC)O)OC(=O)C(C)C)C)C3=O)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C
• 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: 14.7018 ± 0.0001 Å
• b: 14.7018 ± 0.0001 Å
• c: 53.2893 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9974.97 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No