Information card for entry 4026717

Structure parameters

• Formula: C21 H18 Cl2 N2 O6
• Calculated formula: C21 H18 Cl2 N2 O6
• SMILES: Clc1cc(Cl)cc2c1OC1(C2=O)C(=C(NC(C)(C)C)C(=C1C(=O)OC)C(=O)OC)C#N
• Title of publication: One-Pot Synthesis of Functionalized Spirobenzofuranones via MCR involving 3-Cyanochromones
• Authors of publication: Tryfon Zarganes-Tzitzikas; Michael A. Terzidis; Julia Stephanidou-Stephanatou; Constantinos A. Tsoleridis; George E. Kostakis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9008 - 9014
• a: 8.8907 ± 0.0013 Å
• b: 9.494 ± 0.0014 Å
• c: 14.442 ± 0.002 Å
• α: 72.405 ± 0.011°
• β: 81.083 ± 0.012°
• γ: 69.498 ± 0.011°
• Cell volume: 1086.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No