Information card for entry 1502748

Structure parameters

• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: n1c2nc(ccc2ccc1NC(=O)/C=C/c1ccccc1)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: 12.7765 ± 0.0007 Å
• b: 18.7383 ± 0.0009 Å
• c: 6.5565 ± 0.0004 Å
• α: 90°
• β: 99.574 ± 0.002°
• γ: 90°
• Cell volume: 1547.83 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No