Information card for entry 4108090

Structure parameters

• Formula: C17 H16 N4 O6
• Calculated formula: C17 H16 N4 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)ccc1N/N=C1/CCC[C@H]2[C@@]1(C2=C=C)C(=O)OC.O=N(=O)c1cc(N(=O)=O)ccc1N/N=C1/CCC[C@@H]2[C@]1(C2=C=C)C(=O)OC
• Title of publication: An "Anti-Baldwin" 3-Exo-Dig Cyclization: Preparation of Vinylidene Cyclopropanes from Electron-Poor Alkenes
• Authors of publication: Matthew J. Campbell; Patrick D. Pohlhaus; Geanna Min; Kohsuke Ohmatsu; Jeffrey S. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9180 - 9181
• a: 7.3557 ± 0.0002 Å
• b: 8.7509 ± 0.0002 Å
• c: 13.5113 ± 0.0003 Å
• α: 83.025 ± 0.001°
• β: 89.369 ± 0.001°
• γ: 89.672 ± 0.001°
• Cell volume: 863.21 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No