Information card for entry 2201377

Structure parameters

• Chemical name: 3-Acetyl-1-phenyl-2-pentene-1,4-dione
• Formula: C13 H12 O3
• Calculated formula: C13 H12 O3
• SMILES: O=C(c1ccccc1)/C=C(C(=O)C)/C(=O)C
• Title of publication: 3-Acetyl-1-phenyl-2-pentene-1,4-dione
• Authors of publication: Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun; Suchada Chantrapromma; Yun Li; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o797 - o798
• a: 14.1314 ± 0.0002 Å
• b: 15.0764 ± 0.0001 Å
• c: 10.9229 ± 0.0002 Å
• α: 90°
• β: 102.015 ± 0.001°
• γ: 90°
• Cell volume: 2276.15 ± 0.06 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes