Information card for entry 1506740

Structure parameters

• Formula: C10 H11 F3 N2 O3 S
• Calculated formula: C10 H11 F3 N2 O3 S
• SMILES: [n+]1(ccccc1)C1=NCCC1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Electrophilic activation of lactams with Tf2O and pyridine: expedient synthesis of (+/-)-tetraponerine T4.
• Authors of publication: Charette, André B; Mathieu, Simon; Martel, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5401 - 5404
• a: 9.3647 ± 0.0007 Å
• b: 10.3859 ± 0.0007 Å
• c: 13.1874 ± 0.0008 Å
• α: 90°
• β: 91.777 ± 0.004°
• γ: 90°
• Cell volume: 1282 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No