Information card for entry 7153040

Structure parameters

• Formula: C20 H17 Cl O4
• Calculated formula: C20 H17 Cl O4
• SMILES: Clc1ccc([C@H]2[C@@]3(OC(=O)C2)c2c(OC3=O)c(c(cc2C)C)C)cc1.Clc1ccc([C@@H]2[C@]3(OC(=O)C2)c2c(OC3=O)c(c(cc2C)C)C)cc1
• Title of publication: N-heterocyclic carbene catalyzed annulation of benzofuran-2,3-diones and enals: a concise synthesis of spiro-bis-lactone.
• Authors of publication: Wang, Ze-Dong; Wang, Feng; Li, Xin; Cheng, Jin-Pei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 34
• Pages of publication: 5634 - 5641
• a: 9.355 ± 0.004 Å
• b: 6.959 ± 0.003 Å
• c: 25.667 ± 0.01 Å
• α: 90°
• β: 94.226 ± 0.006°
• γ: 90°
• Cell volume: 1666.4 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No