Information card for entry 2205283

Structure parameters

• Chemical name: 3-[(4-Hydroxy-3-methoxyphenyl)methylene]-2,4-pentanedione
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: O=C(C)C(=Cc1cc(OC)c(O)cc1)C(=O)C
• Title of publication: 3-[(4-Hydroxy-3-methoxyphenyl)methylene]-2,4-pentanedione
• Authors of publication: Pei, Li-Xia; Bu, Xian-Zhang; Gu, Lian-Quan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o541 - o543
• a: 20.792 ± 0.003 Å
• b: 8.247 ± 0.001 Å
• c: 15.097 ± 0.002 Å
• α: 90°
• β: 111.778 ± 0.002°
• γ: 90°
• Cell volume: 2403.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No