Information card for entry 1566672

Structure parameters

• Formula: C11 H14 O3 S
• Calculated formula: C11 H14 O3 S
• SMILES: S(=O)(=O)(CCCC(=O)c1ccccc1)C
• Title of publication: Functional Group Divergence and the Structural Basis of Acridine Photocatalysis Revealed by Direct Decarboxysulfonylation
• Authors of publication: Nguyen, Vu T.; Haug, Graham C.; Nguyen, Viet D.; Vuong, Ngan T. H.; Karki, Guna B.; Arman, Hadi; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.72076 ± 0.00011 Å
• b: 8.13039 ± 0.00016 Å
• c: 11.8424 ± 0.0002 Å
• α: 91.8184 ± 0.0016°
• β: 91.4466 ± 0.0015°
• γ: 103.412 ± 0.0017°
• Cell volume: 535.219 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No