Information card for entry 2230464

Structure parameters

• Chemical name: 2-[(<i>E</i>)-(2,4-Dihydroxybenzylidene)azaniumyl]-3-phenylpropanoate
• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: Oc1c(/C=[NH+]/C(Cc2ccccc2)C(=O)[O-])ccc(O)c1
• Title of publication: 2-[(<i>E</i>)-(2,4-Dihydroxybenzylidene)azaniumyl]-3-phenylpropanoate
• Authors of publication: Bahron, Hadariah; Fadzel, Fatimatuzzahraa Mohd; Kassim, Karimah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1331 - o1332
• a: 9.3943 ± 0.0001 Å
• b: 6.8946 ± 0.0001 Å
• c: 20.7251 ± 0.0003 Å
• α: 90°
• β: 92.065 ± 0.001°
• γ: 90°
• Cell volume: 1341.49 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0575
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes