Information card for entry 7206702

Structure parameters

• Formula: C23 H22 O3
• Calculated formula: C23 H22 O3
• SMILES: O(c1cc(cc(OCc2ccccc2)c1C(=O)C)C)Cc1ccccc1
• Title of publication: Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses
• Authors of publication: Seth, Saikat Kumar; Sarkar, Debayan; Roy, Amalesh; Kar, Tanusree
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6728
• a: 8.149 ± 0.004 Å
• b: 8.793 ± 0.003 Å
• c: 12.745 ± 0.003 Å
• α: 92.07 ± 0.002°
• β: 95.979 ± 0.003°
• γ: 92.462 ± 0.002°
• Cell volume: 906.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No