Information card for entry 7152450

Structure parameters

• Formula: C51 H77 N2 O8
• Calculated formula: C51 H78 N2 O8
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.O[C@@H]([C@H]1[NH+]2C[C@H](C=C)[C@@H](CC2)C1)c1ccnc2c1cccc2.O1CCCC1.O1CCCC1.O
• 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: 15.1052 ± 0.0002 Å
• b: 6.5375 ± 0.0001 Å
• c: 23.8816 ± 0.0004 Å
• α: 90°
• β: 95.864 ± 0.0006°
• γ: 90°
• Cell volume: 2345.97 ± 0.06 ų
• Cell temperature: 93.1 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: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.3477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No