Information card for entry 7152663

Structure parameters

• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: O=N(=O)c1ccccc1c1onc(c1)c1c(cc(cc1C)C)C
• Title of publication: Highly regioselective nitrile oxide dipolar cycloadditions with ortho-nitrophenyl alkynes.
• Authors of publication: McIntosh, Melissa L.; Naffziger, Michael R.; Ashburn, Bradley O.; Zakharov, Lev N.; Carter, Rich G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9204 - 9213
• a: 19.125 ± 0.005 Å
• b: 7.3751 ± 0.0019 Å
• c: 22.492 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3172.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No