Information card for entry 7052537

Structure parameters

• Common name: 2-(((1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino)methyl)-4- bromophenol
• Chemical name: 2-[{(1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino}methyl]-4-bromophenol
• Formula: C16 H16 Br N O2
• Calculated formula: C16 H16 Br N O2
• SMILES: c1(ccc(cc1/C=[NH+]/[C@@H]([C@H](c1ccccc1)O)C)Br)[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: 7.2044 ± 0.0002 Å
• b: 9.3402 ± 0.0002 Å
• c: 12.3377 ± 0.0003 Å
• α: 69.1986 ± 0.001°
• β: 80.3396 ± 0.0009°
• γ: 75.9081 ± 0.0009°
• Cell volume: 749.7 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No