Information card for entry 2001190

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C23 H13 O3
• Title of publication: 3-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-propen-1-one: an SHG active β-diketone
• Authors of publication: Kagawa, H.; Sagawa, M.; Kakuta, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2181 - 2183
• a: 10.6819 ± 0.0009 Å
• b: 9.964 ± 0.001 Å
• c: 16.2694 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.6 ± 0.2 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 1.59
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No