Information card for entry 1506477

Structure parameters

• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: O=N(=O)c1ccc(NN=C2[C@@H]3C[C@@H]4CC=CC4=C([C@@H]3CCC2)C)c(N(=O)=O)c1.O=N(=O)c1ccc(NN=C2[C@H]3C[C@H]4CC=CC4=C([C@H]3CCC2)C)c(N(=O)=O)c1
• Title of publication: Intramolecular Diels-Alder cycloadditions of fulvenes. Application to the kigelinol, neoamphilectane, and kempane skeletons.
• Authors of publication: Hong, Bor-Cherng; Chen, Fon-Len; Chen, Shang-Hung; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 557 - 560
• a: 8.2559 ± 0.0005 Å
• b: 6.0132 ± 0.0004 Å
• c: 38.196 ± 0.003 Å
• α: 90°
• β: 93.358 ± 0.002°
• γ: 90°
• Cell volume: 1893 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1305
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No