Information card for entry 1502747

Structure parameters

• Formula: C15 H15 N3 O4
• Calculated formula: C15 H15 N3 O4
• SMILES: n1c(cccc1NC(=O)/C=C/c1ccc(N(=O)=O)cc1)C.O
• Title of publication: trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.
• Authors of publication: Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 1
• Pages of publication: 321 - 329
• a: 7.0295 ± 0.0001 Å
• b: 8.7268 ± 0.0001 Å
• c: 12.5523 ± 0.0002 Å
• α: 73.754 ± 0.001°
• β: 81.99 ± 0.001°
• γ: 78.751 ± 0.001°
• Cell volume: 722.127 ± 0.018 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No