Information card for entry 4030549

Structure parameters

• Common name: SBR1332
• Formula: C21 H16 N O2 S
• Calculated formula: C21 H17 N O2 S
• SMILES: c12ccccc1c1ccccc1C2=CNS(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of Fluorenes via Tandem Copper-Catalyzed [3 + 2] Cycloaddition and Rhodium-Catalyzed Denitrogenative Cyclization in a 5-Exo Mode from 2-Ethynylbiaryls and N-Sulfonyl Azides in One Pot.
• Authors of publication: Seo, Boram; Jeon, Woo Hyung; Kim, Jaeeun; Kim, Sunghwa; Lee, Phil Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 722
• a: 8.4181 ± 0.0004 Å
• b: 10.6238 ± 0.0005 Å
• c: 19.2166 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.58 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No