Information card for entry 1502957

Structure parameters

• Common name: Bicyclic enone
• Chemical name: (2R,4aR,E)-methyl 7-(2-(2,4-dinitrophenyl)hydrazono)-8-methyl-4a-vinyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-2-carboxylate
• Formula: C21 H24 N4 O6
• Calculated formula: C21 H24 N4 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)c(N/N=C2/C(=C3C[C@@H](CC[C@@]3(CC2)C=C)C(=O)OC)C)cc1.O=N(=O)c1cc(N(=O)=O)c(N/N=C2/C(=C3C[C@H](CC[C@]3(CC2)C=C)C(=O)OC)C)cc1
• Title of publication: Rh(I)-catalyzed [(3 + 2) + 1] cycloaddition of 1-yne/ene-vinylcyclopropanes and CO: homologous Pauson-Khand reaction and total synthesis of (+/-)-alpha-agarofuran.
• Authors of publication: Jiao, Lei; Lin, Mu; Zhuo, Lian-Gang; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 2528 - 2531
• a: 7.8464 ± 0.0016 Å
• b: 7.4777 ± 0.0015 Å
• c: 34.944 ± 0.007 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 2048.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No