Information card for entry 1519347

Structure parameters

• Formula: C14 H19 F3 N2 O5 S
• Calculated formula: C14 H19 F3 N2 O5 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C1(=O)C=C[C@@]2([C@H](C1)N1[C@H](CC2)NCCC1)OC.C(F)(F)(F)S(=O)(=O)[O-].C1(=O)C=C[C@]2([C@@H](C1)N1[C@@H](CC2)NCCC1)OC
• Title of publication: C14H19F3N2O5S
• Authors of publication: Jones, Ray; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 778
• a: 7.2689 ± 0.0015 Å
• b: 7.8204 ± 0.0016 Å
• c: 15.025 ± 0.003 Å
• α: 103.85 ± 0.03°
• β: 99.4 ± 0.03°
• γ: 92.57 ± 0.03°
• Cell volume: 815 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1347
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No