Information card for entry 1558788

Structure parameters

• Formula: C17.75 H23 F N3 O4.75 S
• Calculated formula: C17.75 H23 F N3 O4.75 S
• SMILES: S1CCN(CC1)c1c(F)cc2N3[C@@H](COc2c1)[C@@H](OC3=O)CNC(=O)C.OC
• Title of publication: The Discovery of a Conformationally Constrained Oxazolidinone with Improved Safety and Efficacy Profiles for the Treatment of Multidrug-Resistant Tuberculosis.
• Authors of publication: Zhao, Hongyi; Wang, Bin; Fu, Lei; Li, Gang; Lu, Haijia; Liu, Yuke; Sheng, Li; Li, Yan; Zhang, Baoxi; Lu, Yang; Ma, Chen; Huang, Haihong; Zhang, Dongfeng; Lu, Yu
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 12.14978 ± 0.00017 Å
• b: 26.7382 ± 0.0003 Å
• c: 23.8054 ± 0.0002 Å
• α: 90°
• β: 94.0929 ± 0.001°
• γ: 90°
• Cell volume: 7713.78 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No