Information card for entry 7052536

Structure parameters

• Common name: 2-(((1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino)methyl)-4- nitrophenol
• Chemical name: 2-[{(1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino}methyl]-4-nitrophenol
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: c1(ccc(cc1/C=[NH+]/[C@@H]([C@H](c1ccccc1)O)C)N(=O)=O)[O-]
• Title of publication: X-Ray crystallographic and spectroscopic properties of eight Schiff bases as evidence of the proton transfer reaction. Role of the intermolecular hydrogen bond
• Authors of publication: Domínguez, Oscar; Rodríguez-Molina, Braulio; Rodríguez, Mario; Ariza, Armando; Farfán, Norberto; Santillan, Rosa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 156
• a: 6.1083 ± 0.0002 Å
• b: 10.3445 ± 0.0004 Å
• c: 12.3439 ± 0.0005 Å
• α: 93.254 ± 0.002°
• β: 100.417 ± 0.002°
• γ: 92.94 ± 0.002°
• Cell volume: 764.38 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No