Information card for entry 7152449

Structure parameters

• Formula: C43 H62 N2 O5
• Calculated formula: C43 H62 N2 O5
• SMILES: O[C@@H](c1c2c(ncc1)cccc2)[C@@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C.O[C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@@H](O)C1)([C@H](CC2)[C@@H](CCC(=O)[O-])C)C)C
• 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: 9.3208 ± 0.0004 Å
• b: 14.1964 ± 0.0006 Å
• c: 29.1726 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3860.2 ± 0.3 ų
• Cell temperature: 213.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No