Information card for entry 2206684

Structure parameters

• Chemical name: 5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: OC(=C/C(=O)c1ccccc1)\C=C\c1ccc(OC)cc1
• Title of publication: Weak hydrogen bonds in 5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
• Authors of publication: Arrieta, Antonio F.; Arvid Mostad.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3011 - o3013
• a: 3.9754 ± 0.0008 Å
• b: 9.79 ± 0.002 Å
• c: 17.958 ± 0.004 Å
• α: 90°
• β: 92.91 ± 0.03°
• γ: 90°
• Cell volume: 698 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes