Information card for entry 1544700

Structure parameters

• Formula: C21 H22 N2 O4 S
• Calculated formula: C21 H22 N2 O4 S
• SMILES: S(=O)(=O)(N1CC(=CCC1)C(=O)c1ccccc1NC(=O)C)c1ccc(C)cc1
• Title of publication: Controllable O-Nucleometalation Cyclization Strategy: Access to Divergent Ring-Functionalized Molecules.
• Authors of publication: Zheng, Jia; Li, Zun; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6232 - 6235
• a: 8.3281 ± 0.0017 Å
• b: 10.784 ± 0.002 Å
• c: 12.649 ± 0.003 Å
• α: 70.74 ± 0.03°
• β: 73.72 ± 0.03°
• γ: 67.38 ± 0.03°
• Cell volume: 974.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No