Information card for entry 1554269

Structure parameters

• Formula: C76 H104 O26 S3
• Calculated formula: C76 H84 O26 S3
• SMILES: [C@]12([C@@]3([C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@H]1CC[C@@]4(C(=C(C(=O)O[C@H]4c4cocc4)C4=C5C6=C([C@@]7([C@]8(C[C@@](C)([C@@H]7OC(=O)C(C)C)[C@H](CC(=O)OC)[C@@]8(C)[C@H]6CC[C@@]5(C)[C@H](c5ccoc5)OC4=O)OC(=O)C(C)C)O)O)C1=C3O)C)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O
• 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: 13.7347 ± 0.0009 Å
• b: 21.989 ± 0.0014 Å
• c: 13.7372 ± 0.0011 Å
• α: 90°
• β: 110.63 ± 0.007°
• γ: 90°
• Cell volume: 3882.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No