Information card for entry 4034423

Structure parameters

• Common name: C9H7O2SBr
• Formula: C9 H7 Br O2 S
• Calculated formula: C9 H7 Br O2 S
• SMILES: BrCC1=Cc2c(S1(=O)=O)cccc2
• Title of publication: Photocycloaddition of <i>S</i>,<i>S</i>-Dioxo-benzothiophene-2-methanol, Reactivity in the Solid State and in Solution: Mechanistic Studies and Diastereoselective Formation of Cyclobutyl Rings.
• Authors of publication: O'Hara, Chelsea; Yang, Chou-Hsun; Francis, Andrew J.; Newell, Brian S.; Wang, Haobin; Resendiz, Marino J. E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9714 - 9725
• a: 8.5494 ± 0.0004 Å
• b: 10.8559 ± 0.0005 Å
• c: 9.9111 ± 0.0005 Å
• α: 90°
• β: 95.013 ± 0.002°
• γ: 90°
• Cell volume: 916.34 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No