Information card for entry 7201665

Structure parameters

• 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: 12.134 ± 0.0013 Å
• b: 6.9421 ± 0.0011 Å
• c: 14.8065 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1247.2 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 5300000 kPa
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1436
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8503
• Diffraction radiation wavelength: 0.4872 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No