Information card for entry 2231485

Structure parameters

• Chemical name: <i>N</i>-[(<i>E</i>)-1,3-Benzodioxol-5-ylmethylidene]-3,4-dimethyl- 1,2-oxazol-5-amine
• Formula: C13 H12 N2 O3
• Calculated formula: C13 H12 N2 O3
• SMILES: O1c2cc(ccc2OC1)/C=N/c1onc(c1C)C
• Title of publication: <i>N</i>-[(<i>E</i>)-1,3-Benzodioxol-5-ylmethylidene]-3,4-dimethyl-1,2-oxazol-5-amine
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2305
• a: 7.5759 ± 0.0005 Å
• b: 10.698 ± 0.0009 Å
• c: 14.6307 ± 0.0012 Å
• α: 90°
• β: 102.607 ± 0.002°
• γ: 90°
• Cell volume: 1157.19 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes