Information card for entry 7109398

Structure parameters

• Formula: C27 H22 N4 O5
• Calculated formula: C27 H22 N4 O5
• SMILES: O[C@]12[C@@H]3[C@@H](CC=C(c4ccccc4)[C@@H]3CC2=NNc2c(N(=O)=O)cc(N(=O)=O)cc2)c2c1cccc2
• Title of publication: Amine-N-heterocyclic carbene cascade catalysis for the asymmetric synthesis of fused indane derivatives with multiple chiral centres
• Authors of publication: Zhi-Jun Ji; Kun Jiang; Qing-Qing Zhou; Lin Dong; Ying-Chun Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5892
• a: 6.0887 ± 0.0001 Å
• b: 18.7001 ± 0.0001 Å
• c: 19.5479 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225.71 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No