Information card for entry 1544699

Structure parameters

• Formula: C15 H18 N2 O4 S
• Calculated formula: C15 H18 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](C1)(C(=O)c1c(NC(=O)C)cccc1)C2)C.S(=O)(=O)(N1C[C@H]2[C@](C1)(C(=O)c1c(NC(=O)C)cccc1)C2)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: 8.239 ± 0.0002 Å
• b: 9.8871 ± 0.0003 Å
• c: 10.5292 ± 0.0003 Å
• α: 95.163 ± 0.002°
• β: 109.34 ± 0.002°
• γ: 104.536 ± 0.002°
• Cell volume: 769.2 ± 0.04 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: 0.0373
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No