Information card for entry 7208818

Structure parameters

• Common name: methyl (2R,3S)-2-hydroxy-3-phenyl-3-(((5-phenyl-1,3,4- oxadiazol-2-yl)-carbonyl)amino)-propanoate
• Chemical name: methyl (2R,3S)-2-hydroxy-3-phenyl-3-{[(5-phenyl-1,3,4-oxadiazol- 2-yl)-carbonyl]amino}-propanoate
• Formula: C19 H17 N3 O5
• Calculated formula: C19 H17 N3 O5
• SMILES: c1(ccccc1)c1nnc(C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)O)o1
• Title of publication: O⋯π and O–H⋯π interactions: the first disclosure of the nature of 1,3,4-oxadiazol⋯aromatic contacts
• Authors of publication: Wang, Li; Zhang, Zhenfeng; Wang, Yibo; Wu, Yanbo; Zhang, Shengyong
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 7877
• a: 6.7956 ± 0.0015 Å
• b: 11.993 ± 0.003 Å
• c: 21.79 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1775.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No