Information card for entry 7120886

Structure parameters

• Formula: C27 H27 N O4 S
• Calculated formula: C27 H27 N O4 S
• SMILES: S(=O)(=O)(CC(c1c(C#Cc2ccccc2)cccc1)(C(=O)Nc1ccccc1)C)C.O(C(=O)C)CC
• Title of publication: Alkyl radical triggered in situ SO2-capture cascades
• Authors of publication: Su, Xiaolong; Huang, Honggui; Hong, Wei; Cui, Jianchao; Yu, Menglin; Li, Yi
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 24.6971 ± 0.0012 Å
• b: 12.4777 ± 0.0005 Å
• c: 15.4814 ± 0.0008 Å
• α: 90°
• β: 94.716 ± 0.005°
• γ: 90°
• Cell volume: 4754.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No