Information card for entry 2235627

Structure parameters

• Chemical name: (<i>E</i>)-4-Hydroxy-2-{[(2-phenylethyl)iminiumyl]methyl}phenolate
• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O=C1/C(C=C(O)C=C1)=C\NCCc1ccccc1
• Title of publication: (<i>E</i>)-4-Hydroxy-2-{[(2-phenylethyl)iminiumyl]methyl}phenolate
• Authors of publication: Ortegon-Reyna, David; Garcias-Morales, Cesar; García-Báez, Efren V.; Ariza-Castolo, Armando; Martínez-Martínez, Francisco J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2075
• a: 9.501 ± 0.0019 Å
• b: 12.936 ± 0.003 Å
• c: 12.551 ± 0.004 Å
• α: 90°
• β: 124.81 ± 0.02°
• γ: 90°
• Cell volume: 1266.5 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes