Information card for entry 4036925

Structure parameters

• Common name: 3ha
• Formula: C29 H22 Cl3 N O3 S
• Calculated formula: C29 H22 Cl3 N O3 S
• SMILES: S1(=O)(=O)NC2(c3c1cccc3)C(=C(c1ccccc1)c1c2cc(OC)cc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Cp*Co(III)-Catalyzed C-H Alkenylation/Annulation to Afford Spiro Indenyl Benzosultam.
• Authors of publication: Liu, Hui; Li, Jie; Xiong, Miao; Jiang, Jijun; Wang, Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6093 - 6099
• a: 10.5388 ± 0.0004 Å
• b: 19.2355 ± 0.0006 Å
• c: 13.3088 ± 0.0005 Å
• α: 90°
• β: 104.093 ± 0.001°
• γ: 90°
• Cell volume: 2616.74 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No