Information card for entry 4508156

Structure parameters

• Chemical name: (2Z)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)propenoic acid
• Formula: C8 H10 N2 O3
• Calculated formula: C8 H10 N2 O3
• SMILES: c1(/C=C\C(=O)O)oc(C(C)C)nn1
• Title of publication: 1,3,4-Oxadiazoles for Crystal Engineering. Convenient Synthesis and Self-Assembly: Nonchiral Chains versus Chiral Helices
• Authors of publication: Gutov, Oleksii V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3953
• a: 7.901 ± 0.002 Å
• b: 9.8 ± 0.003 Å
• c: 12.291 ± 0.003 Å
• α: 92.926 ± 0.016°
• β: 91.192 ± 0.015°
• γ: 105.216 ± 0.015°
• Cell volume: 916.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.3263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No