Information card for entry 7154112

Structure parameters

• Chemical name: N-[2-(4-nitrophenyl)-3-(phenylamino)allylidene]aniline
• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: O=N(=O)c1ccc(cc1)/C(C=N/c1ccccc1)=C/Nc1ccccc1
• 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: 8.649 ± 0.007 Å
• b: 21.553 ± 0.015 Å
• c: 9.886 ± 0.008 Å
• α: 90°
• β: 109.782 ± 0.009°
• γ: 90°
• Cell volume: 1734 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No