Information card for entry 2213023

Structure parameters

• Chemical name: 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O(c1ccc(cc1)C(=O)/C=C/c1cc(OC)ccc1)C
• Title of publication: 3-(3-Methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Jeannie Bee-Jan Teh; Hoong-Kun Fun; H. B. Ramesh Babu; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1895 - o1896
• a: 7.7629 ± 0.0003 Å
• b: 5.5537 ± 0.0002 Å
• c: 15.745 ± 0.0006 Å
• α: 90°
• β: 90.828 ± 0.002°
• γ: 90°
• Cell volume: 678.74 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes