Information card for entry 1545480

Structure parameters

• Chemical name: (<i>S</i>)-3-[(<i>S</i>)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate
• Formula: C20 H21.33333 F N O4.66667
• Calculated formula: C20 H21.3333 F N O4.66667
• SMILES: O=C(N1[C@@H](c2ccccc2)COC1=O)CCC[C@H](O)c1ccc(F)cc1.O
• Title of publication: (<i>S</i>)-3-[(<i>S</i>)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate
• Authors of publication: Wang, Xiao-Guang; Ma, Qing-Shuang; Sun, Bin; Xu, Lei; Zhan, Feng-Tao; Zheng, Geng-Xiu
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170213
• a: 15.4975 ± 0.001 Å
• b: 7.8125 ± 0.0005 Å
• c: 24.1875 ± 0.0018 Å
• α: 90°
• β: 107.517 ± 0.008°
• γ: 90°
• Cell volume: 2792.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes