Information card for entry 7132908

Structure parameters

• Formula: C18 H21 N O6
• Calculated formula: C18 H21 N O6
• SMILES: O(C(=O)[C@H]1N2CCc3ccccc3[C@@H]2[C@@H]([C@@H]1C(=O)OC)C(=O)O)CC.O(C(=O)[C@@H]1N2CCc3ccccc3[C@H]2[C@H]([C@H]1C(=O)OC)C(=O)O)CC
• Title of publication: Photo-induced tungsten-catalyzed cascade synthesis of pyrrolo[2,1-<i>a</i>]isoquinoline-1,3-dicarboxylate and its reaction mechanism.
• Authors of publication: Wen, Yongshun; Jin, Hong-Xian; Qiu, Yan-Hua; Zong, Yingtong; Luo, Wenjun; Chen, Zhengwang; Yu, Daohong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 34
• Pages of publication: 4573 - 4576
• a: 11.5445 ± 0.0006 Å
• b: 11.4051 ± 0.0006 Å
• c: 12.9631 ± 0.0007 Å
• α: 90°
• β: 93.189 ± 0.002°
• γ: 90°
• Cell volume: 1704.16 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0526
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No