Information card for entry 7116683

Structure parameters

• Formula: C79.5 H93 Cl N O16 P4
• Calculated formula: C79.5 H90 Cl N O16 P4
• SMILES: P1(=O)(Oc2c3cc4c(OP(=O)(Oc5c(cc6C(c7cc8C(c9cc(C3CCC)c(O1)c(c9OP(=O)(Oc8c(c7OP(=O)(Oc6c5C)c1ccccc1)C)c1ccccc1)C)CCC)CCC)C4CCC)c1ccccc1)c2C)c1ccccc1.O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1.[Cl-].OC.OC.O.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: 14.085 ± 0.002 Å
• b: 20.896 ± 0.002 Å
• c: 28.155 ± 0.003 Å
• α: 90°
• β: 98.184 ± 0.002°
• γ: 90°
• Cell volume: 8202.2 ± 1.7 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: 0.1999
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116519
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No