Information card for entry 2209508

Structure parameters

• Chemical name: Ethyl 2-acetonyl-3-(1H-isochromen-1-yl)acrylate
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: CCOC(=O)/C(=C/C1OC=Cc2c1cccc2)CC(=O)C
• Title of publication: Ethyl 2-acetonyl-3-(1<i>H</i>-isochromen-1-yl)acrylate
• Authors of publication: Lough, Alan J.; Villeneuve, Karine; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2582 - o2583
• a: 9.6237 ± 0.0007 Å
• b: 18.883 ± 0.0012 Å
• c: 8.4729 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.73 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes