Information card for entry 1554271

Structure parameters

• Formula: C35 H44 O12
• Calculated formula: C35 H44 O12
• 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)C4)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: 9.18292 ± 0.00014 Å
• b: 12.4621 ± 0.0002 Å
• c: 28.4369 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3254.28 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No