Information card for entry 7124761

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• Title of publication: The amide C-N bond of isatins as the directing group and the internal oxidant in Ru-catalyzed C-H activation and annulation reactions: access to 8-amido isocoumarins.
• Authors of publication: Kaishap, Partha Pratim; Sarma, Bipul; Gogoi, Sanjib
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 63
• Pages of publication: 9809 - 9812
• a: 8.0877 ± 0.0004 Å
• b: 8.9461 ± 0.0004 Å
• c: 10.5339 ± 0.0005 Å
• α: 93.626 ± 0.002°
• β: 92.834 ± 0.002°
• γ: 94.652 ± 0.002°
• Cell volume: 756.99 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No