Information card for entry 7201643

Structure parameters

• Common name: 3-Methoxysalicylaldoxime
• Chemical name: 3-Methoxysalicylaldoxime
• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: O/N=C/c1c(O)c(OC)ccc1
• Title of publication: The effect of pressure and substituents on the size of pseudo-macrocyclic cavities in salicylaldoxime ligands
• Authors of publication: Wood, Peter A.; Forgan, Ross S.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Tasker, Peter A.; Warren, John E.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 239
• a: 13.9108 ± 0.0005 Å
• b: 7.1936 ± 0.0003 Å
• c: 15.6965 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.73 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.081
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1328
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No