Information card for entry 7152452

Structure parameters

• Formula: C52 H80 N2 O10
• Calculated formula: C52 H80 N2 O10
• SMILES: O[C@H]1C[C@@H]2[C@@](CC1)(C)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)[C@H](CC2)[C@H](C)CCC(=O)O.O(c1ccc2nccc(c2c1)[C@H](O)[C@@H]1N2CC[C@@H](C1)[C@H](C2)C=C)C.O.O1CCOCC1.O1CCOCC1
• Title of publication: Construction of multi-component supramolecular architectures of bile acids and cinchona alkaloids through helical-pitch-synchronized crystallization.
• Authors of publication: Sasaki, Toshiyuki; Shizuki, Norie; Hiraishi, Eri; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5985 - 5992
• a: 11.2617 ± 0.0005 Å
• b: 7.6842 ± 0.0003 Å
• c: 27.7084 ± 0.0012 Å
• α: 90°
• β: 93.487 ± 0.002°
• γ: 90°
• Cell volume: 2393.37 ± 0.18 ų
• Cell temperature: 213.1 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 significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No