Information card for entry 7109059

Structure parameters

• Formula: C8 H6 Br N O2
• Calculated formula: C8 H6 Br N O2
• SMILES: Brc1c(O)c(OC)cc(C#N)c1
• Title of publication: Ruthenium-catalyzed intramolecular selective halogenation of O-methylbenzohydroximoyl halides: a new route to halogenated aromatic nitriles
• Authors of publication: Ravi Kiran Chinnagolla; Sandeep Pimparkar; Masilamani Jeganmohan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3146
• a: 7.203 ± 0.001 Å
• b: 9.5004 ± 0.0012 Å
• c: 12.9717 ± 0.0016 Å
• α: 85.645 ± 0.003°
• β: 89.563 ± 0.003°
• γ: 70.248 ± 0.003°
• Cell volume: 832.88 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No