Information card for entry 7108625

Structure parameters

• Chemical name: 2-hydroxy-5-[N-(4-hydroxy-3-methoxybenzylidene)]aminobenzoate monohydrate
• Formula: C15 H15 N O6
• Calculated formula: C15 H15 N O6
• SMILES: O=C([O-])c1c(O)ccc(/[NH+]=C/c2ccc(O)c(OC)c2)c1.O
• Title of publication: Effect of atmosphere on solid-state amine-aldehyde condensations: gas-phase catalysts for solid-state transformations
• Authors of publication: Dominik Cincic; Ivana Brekalo; Branko Kaitner
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11683
• a: 11.0959 ± 0.0006 Å
• b: 8.3683 ± 0.0004 Å
• c: 14.7951 ± 0.0008 Å
• α: 90°
• β: 100.062 ± 0.005°
• γ: 90°
• Cell volume: 1352.65 ± 0.12 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No