Information card for entry 4508154

Structure parameters

• Chemical name: 3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)propanoic acid
• Formula: C8 H10 N2 O3
• Calculated formula: C8 H10 N2 O3
• SMILES: C(Cc1oc(C2CC2)nn1)C(=O)O
• 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: 5.088 ± 0.0002 Å
• b: 11.8516 ± 0.0004 Å
• c: 14.0429 ± 0.0005 Å
• α: 90°
• β: 95.921 ± 0.002°
• γ: 90°
• Cell volume: 842.28 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No