Information card for entry 7201646

Structure parameters

• Common name: 3-Methylsalicylaldoxime
• Chemical name: 3-Methylsalicylaldoxime
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: O/N=C/c1c(O)c(C)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: 12.998 ± 0.003 Å
• b: 3.6988 ± 0.0005 Å
• c: 13.9167 ± 0.0016 Å
• α: 90°
• β: 90.99 ± 0.02°
• γ: 90°
• Cell volume: 668.97 ± 0.19 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 1300000 kPa
• 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: 0.121
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections: 0.2116
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0159
• Diffraction radiation wavelength: 0.4577 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No