Information card for entry 7116686

Structure parameters

• Formula: C79 H90 Cl N O15 P4
• Calculated formula: C79 H83 Cl N O15 P4
• SMILES: C[NH2+][C@@H](C)[C@@H](c1ccccc1)O.[Cl-].P1(=O)(Oc2c3cc4c(c2C)OP(=O)(Oc2c(cc5C(c6cc7C(c8cc(C3CCC)c(O1)c(c8OP(=O)(Oc7c(c6OP(=O)(Oc5c2C)c1ccccc1)C)c1ccccc1)C)CCC)CCC)C4CCC)c1ccccc1)c1ccccc1.CO.O
• Title of publication: Chemoselective recognition with phosphonate cavitands: the ephedrine over pseudoephedrine case
• Authors of publication: Biavardi, Elisa; Ugozzoli, Franco; Massera, Chiara
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 16
• Pages of publication: 3426 - 3429
• a: 13.917 ± 0.002 Å
• b: 37.798 ± 0.006 Å
• c: 15.357 ± 0.002 Å
• α: 90°
• β: 91.273 ± 0.002°
• γ: 90°
• Cell volume: 8076 ± 2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2799
• Residual factor for significantly intense reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116522
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No