Information card for entry 1566331

Structure parameters

• Formula: C24 H29 N O6
• Calculated formula: C24 H29 N O6
• SMILES: O(C(=O)c1c(C(=O)OC)c(nc2ccccc12)C(=O)OC)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• Title of publication: Paired electrolysis enabled annulation for the quinolyl-modification of bioactive molecules
• Authors of publication: You, Shiqi; Ruan, Mengyao; Lu, Cuifen; Liu, Li; Weng, Yue; Yang, Guichun; Wang, Shengchun; Alhumade, Hesham; Lei, Aiwen; Gao, Meng
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2310 - 2316
• a: 8.4222 ± 0.0001 Å
• b: 8.6086 ± 0.0001 Å
• c: 15.573 ± 0.0002 Å
• α: 90°
• β: 93.674 ± 0.001°
• γ: 90°
• Cell volume: 1126.77 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No