Information card for entry 7155656

Structure parameters

• Formula: C20 H20 N2 O5
• Calculated formula: C20 H20 N2 O5
• SMILES: o1c2ccccc2c(=O)c(c1)[C@H]1OC(=C(N)[C@]1(C#N)C(C)C)C(=O)OCC.o1c2ccccc2c(=O)c(c1)[C@@H]1OC(=C(N)[C@@]1(C#N)C(C)C)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: 12.777 ± 0.0017 Å
• b: 16.254 ± 0.002 Å
• c: 17.725 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3681.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No