Information card for entry 2214104

Structure parameters

• Chemical name: 3-[(1,3-Benzodioxol-6-yl)methylene]-4-(pentan-3-ylidene)tetrahydrofuran- 2,5-dione
• Formula: C17 H17 O5
• Calculated formula: C17 H17 O5
• SMILES: C1Oc2c(ccc(c2)C=C2C(=O)OC(=O)C2=C(CC)CC)O1
• Title of publication: 3-[(1,3-Benzodioxol-6-yl)methylene]-4-(pentan-3-ylidene)tetrahydrofuran-2,5-dione
• Authors of publication: Dong, Wen-Liang; Zhang, Jin-Hua; Zheng, Liang-Wen; Wei, Fang; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3066 - o3066
• a: 21.0914 ± 0.0003 Å
• b: 10.4909 ± 0.0002 Å
• c: 14.2684 ± 0.0002 Å
• α: 90°
• β: 110.656 ± 0.001°
• γ: 90°
• Cell volume: 2954.18 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes