Information card for entry 4029648

Structure parameters

• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O(C(=O)C1(C2=CC(=C(OC)C2=C(C1)C)c1ccccc1)C(=O)OC)C
• Title of publication: Nucleophilic Addition/Double Cyclization Cascade Processes between Enynyl Fischer Carbene Complexes and Alkynyl Malonates.
• Authors of publication: Alvarez-Fernández, Ana; Suárez-Rodríguez, Tatiana; Suárez-Sobrino, Angel L
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6419 - 6423
• a: 8.5989 ± 0.0001 Å
• b: 7.9316 ± 0.0001 Å
• c: 25.5665 ± 0.0003 Å
• α: 90°
• β: 91.71 ± 0.001°
• γ: 90°
• Cell volume: 1742.94 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No