Information card for entry 7057486

Structure parameters

• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• Title of publication: Unexpected C‒N bond formation via Smiles rearrangement: one pot synthesis of N-arylated coumarin/pyran derivatives
• Authors of publication: Kumar, K. Shiva; Ramulu, Meesa Siddi; Kumar, N. Praveen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 11276
• a: 8.0084 ± 0.0003 Å
• b: 8.1626 ± 0.0003 Å
• c: 8.5962 ± 0.0003 Å
• α: 63.646 ± 0.002°
• β: 69.49 ± 0.002°
• γ: 73.138 ± 0.002°
• Cell volume: 465.51 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No