Information card for entry 7109058

Structure parameters

• Formula: C8 H4 Cl N O2
• Calculated formula: C8 H4 Cl N O2
• SMILES: Clc1c(cc2OCOc2c1)C#N
• 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: 12.337 ± 0.003 Å
• b: 3.8023 ± 0.001 Å
• c: 15.603 ± 0.004 Å
• α: 90°
• β: 99.168 ± 0.004°
• γ: 90°
• Cell volume: 722.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0275
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No