Information card for entry 4130048

Structure parameters

• Formula: C8 H7 Br O3
• Calculated formula: C8 H7 Br O3
• SMILES: Brc1ccc(C(=O)C(O)O)cc1
• Title of publication: Keto-Enol Thermodynamics of Breslow Intermediates.
• Authors of publication: Paul, Mathias; Breugst, Martin; Neudörfl, Jörg-Martin; Sunoj, Raghavan B.; Berkessel, Albrecht
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5044 - 5051
• a: 7.5391 ± 0.001 Å
• b: 19.828 ± 0.003 Å
• c: 5.4014 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 807.43 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 27
• Hermann-Mauguin space group symbol: P c c 2
• Hall space group symbol: P 2 -2c
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No