Information card for entry 7054118

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: o1nc(nc1c1cccc(OC)c1OC)c1ccccc1
• Title of publication: A metal-free tandem approach to prepare structurally diverse N-heterocycles: synthesis of 1,2,4-oxadiazoles and pyrimidinones
• Authors of publication: Gupta, Puneet K.; Hussain, Mohd. Kamil; Asad, Mohd.; Kant, Ruchir; Mahar, Rohit; Shukla, Sanjeev K.; Hajela, Kanchan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 3062
• a: 16.558 ± 0.005 Å
• b: 11.363 ± 0.004 Å
• c: 17.351 ± 0.004 Å
• α: 90°
• β: 119.49 ± 0.02°
• γ: 90°
• Cell volume: 2841.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No