Information card for entry 7109650

Structure parameters

• Formula: C14 H10 Br2 O3 S
• Calculated formula: C14 H10 Br2 O3 S
• SMILES: c12cc(cc(c1Oc1cc(cc(c1S2(=O)=O)Br)C)Br)C
• Title of publication: Tandem thia-Fries rearrangement ‒ cyclisation of 2-(trimethylsilyl)phenyl trifluoromethanesulfonate benzyne precursors
• Authors of publication: Catherine Hall; Jaclyn L. Henderson; Guillaume Ernouf; Michael F. Greaney
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7602
• a: 7.2297 ± 0.0002 Å
• b: 15.8563 ± 0.0005 Å
• c: 12.3339 ± 0.0004 Å
• α: 90°
• β: 98.312 ± 0.002°
• γ: 90°
• Cell volume: 1399.06 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0332
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7565
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No