Information card for entry 2242678

Structure parameters

• Chemical name: (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate
• Formula: C17 H13 N2 O3.5
• Calculated formula: C17 H13 N2 O3.5
• SMILES: O.O=C(/C=C/c1[nH]c2ccccc2c1)c1ccc(N(=O)=O)cc1
• Title of publication: Crystal structure and optical spectroscopic analyses of (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate
• Authors of publication: Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Khairul, Wan Mohd; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1589 - 1594
• a: 14.835 ± 0.007 Å
• b: 6.453 ± 0.002 Å
• c: 28 ± 0.011 Å
• α: 90°
• β: 93.505 ± 0.01°
• γ: 90°
• Cell volume: 2675.4 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes