Information card for entry 8106824

Structure parameters

• Formula: C16 H12 N O3.5
• Calculated formula: C16 H12 N O3.5
• SMILES: Oc1ccc(/N=C/2C=CC(=O)c3cccc(O)c23)cc1.O
• Title of publication: Crystal structure of 5-hydroxy-4-((4-hydroxyphenyl)imino)naphthalen-1(4H)-one monohydrate, C16H11NO3 · 0.5H2O
• Authors of publication: Benites, Julio; Valderrama, Jaime A.; Estela, Cynthia; Ríos, David; Cárdenas, Alejandro; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 199 - 201
• a: 7.4445 ± 0.0003 Å
• b: 13.7846 ± 0.0007 Å
• c: 14.0875 ± 0.0009 Å
• α: 109.945 ± 0.005°
• β: 101.686 ± 0.004°
• γ: 101.735 ± 0.004°
• Cell volume: 1271.14 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No