Information card for entry 2242669

Structure parameters

• Chemical name: 2,5-Dimethoxybenzaldehyde oxime
• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: O(c1c(cc(OC)cc1)/C=N/O)C
• Title of publication: Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-<i>X</i>C~6~H~3~C=NOH (<i>X</i> = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns
• Authors of publication: Gomes, Ligia R.; de Souza, Marcus V. N.; Da Costa, Cristiane F.; Wardell, James L.; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1553 - 1560
• a: 7.648 ± 0.0001 Å
• b: 21.338 ± 0.0004 Å
• c: 10.9421 ± 0.0002 Å
• α: 90°
• β: 90.555 ± 0.002°
• γ: 90°
• Cell volume: 1785.59 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes