Information card for entry 1555366

Structure parameters

• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: c1(c(cc(c(c1)OC)c1n(nc(c1)C)c1ccccc1)OC)OC
• Title of publication: Synthesis of Functionalized Pyrazoles via Vanadium-Catalyzed C-N Dehydrogenative Cross-Coupling and Fluorescence Switch-On Sensing of BSA Protein.
• Authors of publication: Sar, Dinabandhu; Bag, Raghunath; Yashmeen, Afsana; Bag, Subhendu Sekhar; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5308 - 5311
• a: 12.4342 ± 0.0007 Å
• b: 16.375 ± 0.0011 Å
• c: 8.6369 ± 0.0005 Å
• α: 90°
• β: 106.914 ± 0.004°
• γ: 90°
• Cell volume: 1682.49 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No