Information card for entry 4024343

Structure parameters

• Formula: C18 H24 F3 N O4 S
• Calculated formula: C18 H24 F3 N O4 S
• SMILES: S(CC[C@]1([NH2+][C@@H](CC)CC1)C(=O)OC)c1ccccc1.C(=O)([O-])C(F)(F)F.S(CC[C@@]1([NH2+][C@H](CC)CC1)C(=O)OC)c1ccccc1.C(=O)([O-])C(F)(F)F
• Title of publication: A Highly Regioselective Ring-Opening Metathesis-Cross Metathesis Process Modulated by the Electronic Effects of the Cross Metathesis Partner: An Entry to Quaternary Prolines
• Authors of publication: Javier Carreras; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1736 - 1739
• a: 9.3859 ± 0.0005 Å
• b: 10.639 ± 0.0006 Å
• c: 10.8902 ± 0.0006 Å
• α: 111.883 ± 0.003°
• β: 90.183 ± 0.002°
• γ: 102.146 ± 0.002°
• Cell volume: 982.51 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No