Information card for entry 1555967

Structure parameters

• Formula: C21 H22 F2 N2 O7
• Calculated formula: C21 H22 F2 N2 O7
• SMILES: C1(F)(F)[C@@H](c2ccccc2[C@@]1(O)C#CC(=O)[O-])O.N(=O)(=O)c1ccc([C@H]([NH3+])C)cc1.OC
• Title of publication: Stereoselective Synthesis, Docking, and Biological Evaluation of Difluoroindanediol-Based MenE Inhibitors as Antibiotics.
• Authors of publication: Evans, Christopher E.; Matarlo, Joe S.; Tonge, Peter J.; Tan, Derek S.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6384 - 6387
• a: 13.014 ± 0.004 Å
• b: 9.45 ± 0.003 Å
• c: 18.211 ± 0.005 Å
• α: 90°
• β: 98.828 ± 0.008°
• γ: 90°
• Cell volume: 2213.1 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No