Information card for entry 4031036

Structure parameters

• Formula: C10 H7 Br O S
• Calculated formula: C10 H7 Br O S
• SMILES: Brc1ccc2c(c1)C=C(C2=O)SC
• Title of publication: PPh3·HBr-DMSO: A Reagent System for Diverse Chemoselective Transformations.
• Authors of publication: Mal, Kanchan; Kaur, Amanpreet; Haque, Fazle; Das, Indrajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6400 - 6410
• a: 4.0495 ± 0.0013 Å
• b: 5.6747 ± 0.0018 Å
• c: 41.897 ± 0.013 Å
• α: 90°
• β: 91.009 ± 0.005°
• γ: 90°
• Cell volume: 962.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0495
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No