Information card for entry 1544546

Structure parameters

• Chemical name: 2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole
• Formula: C17 H14 Cl N3 O4
• Calculated formula: C17 H14 Cl N3 O4
• SMILES: Clc1ccc(c(c1)N(=O)=O)c1oc(nn1)c1ccc(cc1)OCCC
• Title of publication: 2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole
• Authors of publication: Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161782
• a: 7.5691 ± 0.0005 Å
• b: 7.7907 ± 0.0005 Å
• c: 14.904 ± 0.001 Å
• α: 101.911 ± 0.005°
• β: 91.311 ± 0.005°
• γ: 107.224 ± 0.005°
• Cell volume: 818.06 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes