Information card for entry 7219007

Structure parameters

• Formula: C31 H33 N5 O2
• Calculated formula: C31 H33 N5 O2
• SMILES: N12C(=O)[C@@]3([C@@H]4[C@](C1=N[C@H]1N([C@@H]2CCC1)c1ccc(cc1)C)(C1=C([C@H]3CCC4)C(=O)CC(C1)(C)C)C#N)C#N.N12C(=O)[C@]3([C@H]4[C@@](C1=N[C@@H]1N([C@H]2CCC1)c1ccc(cc1)C)(C1=C([C@@H]3CCC4)C(=O)CC(C1)(C)C)C#N)C#N
• Title of publication: Highly efficient construction of a bridged pentacyclic skeleton via a six-component domino reaction under microwave irradiation
• Authors of publication: Fu, Lei; Feng, Xian; Zhang, Juan-Juan; Hu, Jun-Die; Xun, Zhan; Wang, Jian-Jun; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1535
• a: 18.6242 ± 0.0019 Å
• b: 10.3311 ± 0.0007 Å
• c: 29.295 ± 0.003 Å
• α: 90°
• β: 106.496 ± 0.002°
• γ: 90°
• Cell volume: 5404.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1669
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No