Information card for entry 4023601

Structure parameters

• Formula: C28 H28 N4 O5
• Calculated formula: C28 H28 N4 O5
• SMILES: N(=C(C=C(c1ccccc1)c1ccccc1)/[C@@H]1CCCC[C@H]1OC)/Nc1ccc(N(=O)=O)cc1N(=O)=O.N(=C(C=C(c1ccccc1)c1ccccc1)/[C@H]1CCCC[C@@H]1OC)/Nc1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: CAN-Mediated Highly Regio- and Stereoselective Oxidation of Vinylidenecyclopropanes: A Novel Method for the Synthesis of Unsymmetrical Divinyl Ketone and Functional Enone Derivatives
• Authors of publication: Chenliang Su; Xian Huang; Qingyang Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6421 - 6424
• a: 8.3847 ± 0.001 Å
• b: 11.1611 ± 0.0014 Å
• c: 14.8806 ± 0.0018 Å
• α: 103.655 ± 0.003°
• β: 98.201 ± 0.003°
• γ: 107.701 ± 0.003°
• Cell volume: 1254.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No