Information card for entry 2231496

Structure parameters

• Chemical name: (<i>E</i>)-2-{[1-Carboxy-2-(1<i>H</i>-indol-3-yl)ethyliminio]methyl}-6- hydroxyphenolate
• Formula: C18 H16 N2 O4
• Calculated formula: C18 H16 N2 O4
• SMILES: O=C(O)[C@@H](NC=c1c(=O)c(O)ccc1)Cc1c2ccccc2[nH]c1
• Title of publication: (<i>E</i>)-2-{[1-Carboxy-2-(1<i>H</i>-indol-3-yl)ethyliminio]methyl}-6-hydroxyphenolate
• Authors of publication: Ba-Salamah, Salah Ahmed; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Lo, Kong Mun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2389
• a: 8.4351 ± 0.0002 Å
• b: 9.3038 ± 0.0003 Å
• c: 9.5023 ± 0.0003 Å
• α: 90°
• β: 98.683 ± 0.002°
• γ: 90°
• Cell volume: 737.18 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes