Information card for entry 2010406

Structure parameters

• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: COc1cc(cc(c1OC)OC)/C(=C/C(=O)c1ccccc1)O
• Title of publication: 1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione
• Authors of publication: Wallet, J.-C.; Molins, E.; Miravitlles, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 103 - 104
• a: 7.442 ± 0.001 Å
• b: 22.709 ± 0.002 Å
• c: 9.738 ± 0.001 Å
• α: 90°
• β: 101.22 ± 0.01°
• γ: 90°
• Cell volume: 1614.3 ± 0.3 ų
• Cell temperature: 294 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 significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 2.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No