Information card for entry 2022939

Structure parameters

• Chemical name: (2<i>Z</i>)-3-Oxo-<i>N</i>-phenyl-2-[(1<i>H</i>-pyrrol-2-yl)methylidene]butanamide monohydrate
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: c1ccccc1NC(=O)C(=C\c1ccc[nH]1)/C(=O)C.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
• Authors of publication: Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, Ibrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1142 - 1146
• a: 13.742 ± 0.0013 Å
• b: 8.8912 ± 0.0013 Å
• c: 23.114 ± 0.002 Å
• α: 90°
• β: 94.742 ± 0.004°
• γ: 90°
• Cell volume: 2814.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes