Information card for entry 2242870

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone
• Formula: C22 H22 O
• Calculated formula: C22 H22 O
• SMILES: Cc1ccc(cc1)/C=C\1C(=O)/C(=C/c2ccc(cc2)C)CC1C
• Title of publication: (<i>E</i>,<i>E</i>)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone: synthesis, characterization, Hirshfeld surface analysis and antibacterial activity
• Authors of publication: Mahdi, Fatiha; Sid, Assia; Bouchene, Rafika; Mosset, Paul; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 506 - 511
• a: 9.8037 ± 0.0009 Å
• b: 8.9815 ± 0.0009 Å
• c: 18.8946 ± 0.0017 Å
• α: 90°
• β: 90.985 ± 0.004°
• γ: 90°
• Cell volume: 1663.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes