Information card for entry 7152665

Structure parameters

• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: o1nc(c(n1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 12.238 ± 0.004 Å
• b: 8.006 ± 0.003 Å
• c: 28.867 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828.3 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1919
• 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