Information card for entry 7152951

Structure parameters

• Formula: C22 H30 N4 O4
• Calculated formula: C22 H30 N4 O4
• SMILES: O=N(=O)c1ccc(N/N=C/[C@@H]2[C@@H]3[C@](C[C@@H](C)C[C@H]3C)(C=C([C@@H]2C)C)C)c(N(=O)=O)c1.O=N(=O)c1ccc(N/N=C/[C@H]2[C@H]3[C@@](C[C@H](C)C[C@@H]3C)(C=C([C@H]2C)C)C)c(N(=O)=O)c1
• Title of publication: Synthesis of the decalin core of codinaeopsin via an intramolecular Diels-Alder reaction.
• Authors of publication: Ramanathan, Mani; Tan, Chun-Jui; Chang, Wen-Jung; Tsai, Hui-Hsu Gavin; Hou, Duen-Ren
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 3846 - 3854
• a: 14.0891 ± 0.0006 Å
• b: 12.3368 ± 0.0005 Å
• c: 14.0775 ± 0.0006 Å
• α: 90°
• β: 117.268 ± 0.001°
• γ: 90°
• Cell volume: 2174.96 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No