Information card for entry 1566675

Structure parameters

• Formula: C10 H18 O4 S2
• Calculated formula: C10 H18 O4 S2
• SMILES: S(=O)(=O)(C1CCCCC1)CC1S(=O)OCC1
• 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: 6.09765 ± 0.00006 Å
• b: 8.92648 ± 0.0001 Å
• c: 22.0926 ± 0.0002 Å
• α: 90°
• β: 91.4743 ± 0.0009°
• γ: 90°
• Cell volume: 1202.11 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No