Information card for entry 2005809

Structure parameters

• Chemical name: 5-methoxy-1,4-benzoquinone-4-oxime
• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: COC1=CC(=O)C=C/C1=N\O
• Title of publication: 3-Methoxy-1,4-benzoquinone 4-Oxime
• Authors of publication: Sardone, N.; Carugo, O.; Charalambous, J.; Raghvani, D. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3202 - 3204
• a: 3.846 ± 0.001 Å
• b: 25.673 ± 0.002 Å
• c: 13.992 ± 0.001 Å
• α: 90°
• β: 96.36 ± 0.01°
• γ: 90°
• Cell volume: 1373 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.034
• Goodness-of-fit parameter for significantly intense reflections: 0.627
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No