Information card for entry 1554273

Structure parameters

• Formula: C77.37 H93.1 N4 O24
• Calculated formula: C77.364 H93.132 N4 O24
• SMILES: [C@]12([C@@]3([C@H]([C@@]([C@@H]([C@]1([C@@H-]1C(=C4[C@@]([C@H](c5cocc5)OC(=O)C\4=C/4C5=C6[C@@H]([C@]7([C@]8([C@@]([C@H]([C@]([C@@H]7[C@@H](O)C(=O)OC)(C)C8)OC(=O)C(C)C)(O)C6=O)OC(=O)C(C)C)C)CC[C@]5([C@H](c5cocc5)OC4=O)C)(C)CC1)C3=O)C)[C@@H](O)C(=O)OC)(C2)C)OC(=O)C(C)C)O)OC(=O)C(C)C.N#CC.N#CC.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: 10.54064 ± 0.00016 Å
• b: 14.6009 ± 0.0003 Å
• c: 14.9312 ± 0.0002 Å
• α: 62.0192 ± 0.0018°
• β: 84.9082 ± 0.0013°
• γ: 68.8864 ± 0.0016°
• Cell volume: 1884.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No