Information card for entry 4031994

Structure parameters

• Common name: XFL-13-32
• Formula: C16 H27 F2 N O7 S
• Calculated formula: C16 H27 F2 N O7 S
• SMILES: S(=O)(=O)([O-])C[C@@]12C(C)([C@@H](CC1)CC2=O)C.FC(F)[C@](O)(C)[C@H]([NH3+])C(=O)OC
• Title of publication: A Scalable Synthesis of the Difluoromethyl-allo-threonyl Hydroxamate-Based LpxC Inhibitor LPC-058.
• Authors of publication: Liang, Xiaofei; Gopalaswamy, Ramesh; Navas, 3rd, Frank; Toone, Eric J.; Zhou, Pei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4393 - 4398
• a: 6.3347 ± 0.0002 Å
• b: 12.7819 ± 0.0004 Å
• c: 22.8824 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.78 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No