Information card for entry 1507821

Structure parameters

• Formula: C19 H23 Br Cl N O Ru
• Calculated formula: C19 H23 Br Cl N O Ru
• SMILES: Brc1ccc2c(c1)[Ru]13456([cH]7[c]1([cH]3[cH]4[c]5([cH]67)C)C(C)C)(Cl)[N](=C2C)OC
• Title of publication: Ruthenium-catalyzed highly regioselective cyclization of ketoximes with alkynes by C-H bond activation: a practical route to synthesize substituted isoquinolines.
• Authors of publication: Chinnagolla, Ravi Kiran; Pimparkar, Sandeep; Jeganmohan, Masilamani
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3032 - 3035
• a: 11.9632 ± 0.0013 Å
• b: 9.4235 ± 0.001 Å
• c: 17.273 ± 0.002 Å
• α: 90°
• β: 97.487 ± 0.003°
• γ: 90°
• Cell volume: 1930.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.453
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No