Information card for entry 4509386

Structure parameters

• Formula: C51 H78 N2 O12.5
• Calculated formula: C51 H78 N2 O12.5
• SMILES: O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3[NH+](CC4)C5)C1.O[C@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.OCC.OCC.O.O
• Title of publication: Structures of Brucinium Cholate: Bile Acid and Strychnine Derivatives Meet in the Crystals
• Authors of publication: Hisaki, Ichiro; Shizuki, Norie; Aburaya, Kazuaki; Katsuta, Masanori; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1280
• a: 8.0373 ± 0.0002 Å
• b: 17.3175 ± 0.0005 Å
• c: 18.8337 ± 0.0006 Å
• α: 87.7 ± 0.0018°
• β: 77.701 ± 0.0017°
• γ: 76.579 ± 0.0017°
• Cell volume: 2491.16 ± 0.13 ų
• Cell temperature: 213.1 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 significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No