Information card for entry 4508153

Structure parameters

• Formula: C8 H12 N2 O3
• Calculated formula: C8 H12 N2 O3
• SMILES: c1(CCC(=O)O)nnc(C(C)C)o1
• 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: 9.8937 ± 0.0006 Å
• b: 10.9771 ± 0.0008 Å
• c: 17.1409 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0805
• 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