Information card for entry 7155658

Structure parameters

• Formula: C21 H18 O7
• Calculated formula: C21 H18 O7
• SMILES: O1c2c3ccccc3ccc2C(=O)C2=COC(C12)(C(=O)OCC)C(=O)OCC
• Title of publication: Unprecedented formation of 3-(tetrahydrofuran-2-yl)-4H-chromen-4-one in the reaction between 3,3a-dihydro-9H-furo[3,4-b]chromen-9-one with malononitrile
• Authors of publication: Liu, Jie-Jie; Cheng, Liang; Huang, Hong-Yan; Wei, Feng; Wang, Dong; Liu, Li
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.6133 ± 0.0015 Å
• b: 10.8331 ± 0.0017 Å
• c: 11.794 ± 0.002 Å
• α: 103.557 ± 0.008°
• β: 95.557 ± 0.009°
• γ: 108.701 ± 0.007°
• Cell volume: 879.9 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No