Information card for entry 1542308

Structure parameters

• Formula: C14 H10 Br N O4 S
• Calculated formula: C14 H10 Br N O4 S
• SMILES: Brc1c(O)cc(CS(=O)(=O)Oc2ccccc2C#N)cc1
• Title of publication: Directing group assisted meta-hydroxylation by C–H activation
• Authors of publication: Maji, Arun; Bhaskararao, Bangaru; Singha, Santanu; Sunoj, Raghavan B.; Maiti, Debabrata
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3147
• a: 7.608 ± 0.002 Å
• b: 9.473 ± 0.003 Å
• c: 9.93 ± 0.003 Å
• α: 99.76 ± 0.005°
• β: 96.941 ± 0.004°
• γ: 90.08 ± 0.005°
• Cell volume: 700 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No