Information card for entry 7154113

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: O=C\C(=C/NCc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Pseudo-cyclic structures of mono- and di-azaderivatives of malondialdehydes. Synthesis and conformational disentanglement by computational analyses.
• Authors of publication: Romero-Fernández, María P; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8997 - 9010
• a: 4.1847 ± 0.0019 Å
• b: 13.013 ± 0.006 Å
• c: 24.919 ± 0.011 Å
• α: 90°
• β: 93.169 ± 0.008°
• γ: 90°
• Cell volume: 1354.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No