Information card for entry 4114427

Structure parameters

• Formula: C18 H22 N4 O5
• Calculated formula: C18 H22 N4 O5
• SMILES: O=N(=O)c1c(N/N=C/2CCCCC=CC[C@@H]3[C@@H]2COC3)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C/2CCCCC=CC[C@H]3[C@H]2COC3)ccc(N(=O)=O)c1
• Title of publication: Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
• Authors of publication: Brian H. White; Marc L. Snapper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14901 - 14904
• a: 14.8687 ± 0.0013 Å
• b: 7.1875 ± 0.0007 Å
• c: 33.273 ± 0.003 Å
• α: 90°
• β: 99.748 ± 0.002°
• γ: 90°
• Cell volume: 3504.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No