Information card for entry 1506478

Structure parameters

• Formula: C19 H19 N4 O4
• Calculated formula: C19 H19 N4 O4
• SMILES: N(=O)(=O)c1cc(N(=O)=O)c(N/N=C2CCCC(=C)[C@@]34C=C[C@@H](C[C@@H]23)C4)cc1.N(=O)(=O)c1cc(N(=O)=O)c(N/N=C2CCCC(=C)[C@]34C=C[C@H](C[C@H]23)C4)cc1
• 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: 9.795 ± 0.001 Å
• b: 12.533 ± 0.002 Å
• c: 15.01 ± 0.002 Å
• α: 90°
• β: 106.89 ± 0.01°
• γ: 90°
• Cell volume: 1763.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No