Information card for entry 2242491

Structure parameters

• Chemical name: (<i>E</i>)-1-(Anthracen-9-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one
• Formula: C28 H25 N O
• Calculated formula: C28 H25 N O
• SMILES: O=C(c1c2ccccc2cc2ccccc12)/C=C/c1ccc(N2CCCCC2)cc1
• Title of publication: Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
• Authors of publication: Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 780 - 785
• a: 8.0535 ± 0.0015 Å
• b: 9.0457 ± 0.0017 Å
• c: 15.352 ± 0.003 Å
• α: 106.553 ± 0.004°
• β: 101.572 ± 0.004°
• γ: 94.385 ± 0.004°
• Cell volume: 1039.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes