Information card for entry 1503776

Structure parameters

• Formula: C14 H17 F3 N2 O4 S
• Calculated formula: C14 H17 F3 N2 O4 S
• SMILES: N12CCC[NH+]=C1CCc1ccc(cc21)OC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of the pyoverdin chromophore by a biomimetic oxidative cyclization.
• Authors of publication: Jones, Raymond C. F.; Yau, Sze Chak; Iley, James N.; Smith, Janet E.; Dickson, James; Elsegood, Mark R. J.; McKee, Vickie; Coles, Simon J.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1519 - 1522
• a: 7.7502 ± 0.001 Å
• b: 10.3944 ± 0.0014 Å
• c: 19.814 ± 0.003 Å
• α: 90°
• β: 101.093 ± 0.002°
• γ: 90°
• Cell volume: 1566.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No