Information card for entry 2224680

Structure parameters

• Chemical name: (<i>E</i>)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: c1(ccc(cc1/C=[NH+]/C(CO)(CO)CO)C)[O-]
• Title of publication: (<i>E</i>)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate
• Authors of publication: Özdemir Tarı, Gonca; Tanak, Hasan; Macit, Mustafa; Erşahin, Ferda; Isık, Şamil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o85
• a: 6.7501 ± 0.0006 Å
• b: 8.5036 ± 0.0008 Å
• c: 11.129 ± 0.001 Å
• α: 87.584 ± 0.008°
• β: 77.192 ± 0.008°
• γ: 79.215 ± 0.008°
• Cell volume: 611.91 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes