Information card for entry 7101184

Structure parameters

• Formula: C41 H73 N3 O9
• Calculated formula: C41 H73 N3 O9
• SMILES: [C@@H]12[C@@H](C[C@H]3C[C@@H](CC[C@]3(C)[C@H]1C[C@@H]([C@]1(C)[C@H](CC[C@@H]21)[C@H](C)CCC(=O)OC)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CO
• Title of publication: The "triamino-analogue" of methyl allocholate; a rigid, functionalised scaffold for supramolecular chemistry
• Authors of publication: Bhattarai, Khadga M.; del Amo, Vicente; Magro, Germinal; Sisson, Adam L.; Joos, Jean-Baptiste; Charmant, Jonathan P. H.; Kantacha, Anob; Davis, Anthony P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 22
• Pages of publication: 2335 - 2337
• a: 27.007 ± 0.004 Å
• b: 27.007 ± 0.004 Å
• c: 11.473 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7247 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No