Information card for entry 1555116

Structure parameters

• Formula: C44 H39 N3 O7
• Calculated formula: C44 H39 N3 O7
• SMILES: [C@@H]12CCCN2/C=C(/C(=O)OC)C(=O)C2=C([C@@H]1c1cc(ccc1)N(=O)=O)[C@](c1ccc(C)cc1)(C#CC(=O)OC)N(c1c2cc(C)cc1)Cc1ccccc1.[C@H]12CCCN2/C=C(/C(=O)OC)C(=O)C2=C([C@H]1c1cc(ccc1)N(=O)=O)[C@@](c1ccc(C)cc1)(C#CC(=O)OC)N(c1c2cc(C)cc1)Cc1ccccc1
• Title of publication: Efficient construction of pyrrolo[1′,2′:1,2]azocino[4,5-c]quinolines via cascade cycloaddition and annulation reaction
• Authors of publication: Wu, Wen-Tao; Han, Ying; Sun, Jing; Yan, Chao-Guo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3530
• a: 9.853 ± 0.0014 Å
• b: 14.0452 ± 0.0018 Å
• c: 15.201 ± 0.002 Å
• α: 111.663 ± 0.004°
• β: 93.543 ± 0.005°
• γ: 102.84 ± 0.004°
• Cell volume: 1882 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1855
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No