Information card for entry 4030583

Structure parameters

• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: c1ccccc1N1C(=O)C(C(=N1)C)(C)O
• Title of publication: "Catch-and-Release" of HNO with Pyrazolones.
• Authors of publication: Guthrie, Daryl A.; Ho, Anthony; Takahashi, Cyrus G.; Collins, Anthony; Morris, Matthew; Toscano, John P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1338 - 1348
• a: 6.9967 ± 0.0003 Å
• b: 8.5345 ± 0.0005 Å
• c: 9.7334 ± 0.0006 Å
• α: 110.752 ± 0.005°
• β: 94.833 ± 0.004°
• γ: 106.902 ± 0.005°
• Cell volume: 508.51 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No