Information card for entry 2231383

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2,4-Dihydroxybenzylidene)azaniumyl]-3-(1<i>H</i>-indol- 3-yl)propanoate monohydrate
• Formula: C18 H18 N2 O5
• Calculated formula: C18 H18 N2 O5
• SMILES: Oc1ccc(/C=[NH+]/[C@H](C(=O)[O-])Cc2c3c([nH]c2)cccc3)c(O)c1.O
• Title of publication: (<i>E</i>)-2-[(2,4-Dihydroxybenzylidene)azaniumyl]-3-(1<i>H</i>-indol-3-yl)propanoate monohydrate
• 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: 8
• Pages of publication: o2113 - o2114
• a: 8.4214 ± 0.0003 Å
• b: 10.6787 ± 0.0004 Å
• c: 18.9554 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.65 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes