Information card for entry 1544698

Structure parameters

• Formula: C23 H26 N2 O4 S
• Calculated formula: C23 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@]2(C(=O)c3ccccc3NC(=O)C)[C@@H](C1)CCC2)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2(C(=O)c3ccccc3NC(=O)C)[C@H](C1)CCC2)c1ccc(cc1)C
• 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: 8.7498 ± 0.0017 Å
• b: 12.278 ± 0.003 Å
• c: 20.161 ± 0.004 Å
• α: 90°
• β: 100.27 ± 0.03°
• γ: 90°
• Cell volume: 2131.2 ± 0.8 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: 0.0417
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No