Information card for entry 7105827

Structure parameters

• Formula: C26 H21 N O4
• Calculated formula: C26 H21 N O4
• SMILES: O1[C@]2(CC[C@H]2C(=C1c1ccccc1)C(=O)c1ccccc1)Cc1ccc(N(=O)=O)cc1.O1[C@@]2(CC[C@@H]2C(=C1c1ccccc1)C(=O)c1ccccc1)Cc1ccc(N(=O)=O)cc1
• Title of publication: TfOH-catalyzed tandem cyclopropane ring enlargement/C–C formation/etherification of alkynylcyclopropanes and 1,3-diketones to cyclobutane-fused dihydrofurans
• Authors of publication: Siyu Ye; Zhixiang Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 794
• a: 8.3226 ± 0.0018 Å
• b: 13.634 ± 0.003 Å
• c: 18.604 ± 0.004 Å
• α: 90°
• β: 102.48 ± 0.003°
• γ: 90°
• Cell volume: 2061.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No