Information card for entry 1516229

Structure parameters

• Formula: C58 H91 Cl O9.5
• Calculated formula: C56 H84 O8
• SMILES: O1[C@@H]2CC[C@]3([C@@H](C2)C[C@H]2OC(=O)CC/C=C\CCC(=O)O[C@@H]4C[C@@H]5C[C@H](OC(=O)CC[C@H]([C@@H]6[C@]7(CC[C@H]3[C@@H]2[C@@H]7CC6)C)C)CC[C@@]5([C@@H]2[C@@H]4[C@H]3[C@](CC2)([C@H](CC3)[C@@H](CCC1=O)C)C)C)C
• Title of publication: Bile Acid-Based Cage Compounds with Lipophilic Outer Shells and Inner Cavities
• Authors of publication: Bai, Xinyan; Barnes, Charles; Pascal, Jr, Robert A.; Chen, Xueyi; Dias, Jerry Ray
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3064 - 3067
• a: 15.09 ± 0.004 Å
• b: 15.095 ± 0.007 Å
• c: 15.132 ± 0.004 Å
• α: 96.611 ± 0.004°
• β: 116.223 ± 0.003°
• γ: 108.05 ± 0.004°
• Cell volume: 2808.6 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502210
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No