Information card for entry 7155657

Structure parameters

• Formula: C27 H23 Cl N2 O7
• Calculated formula: C27 H23 Cl N2 O7
• SMILES: Clc1cc2c(O[C@H]3[C@@H](C2=O)[C@@H](OC3(C(=O)OCC)C(=O)OCC)C(C#N)(C#N)Cc2ccccc2)cc1.Clc1cc2c(O[C@@H]3[C@H](C2=O)[C@H](OC3(C(=O)OCC)C(=O)OCC)C(C#N)(C#N)Cc2ccccc2)cc1
• 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: 13.668 ± 0.003 Å
• b: 14.731 ± 0.003 Å
• c: 13.261 ± 0.003 Å
• α: 90°
• β: 111.59 ± 0.03°
• γ: 90°
• Cell volume: 2482.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No