Information card for entry 4509387

Structure parameters

• Formula: C49 H74 N2 O11
• Calculated formula: C49 H74 N2 O11
• SMILES: 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)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C.O1CC=C2C[NH+]3[C@H]4C[C@@H]2[C@H]2[C@@H]1CC(=O)N1[C@@H]2[C@]4(CC3)c2c1cc(OC)c(OC)c2.OCC.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: 14.3988 ± 0.0003 Å
• b: 8.03443 ± 0.00015 Å
• c: 19.329 ± 0.0004 Å
• α: 90°
• β: 94.6951 ± 0.0012°
• γ: 90°
• Cell volume: 2228.59 ± 0.08 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: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No