Information card for entry 4128674

Structure parameters

• Formula: C10 H12 N2 O
• Calculated formula: C10 H12 N2 O
• SMILES: c1c2ccccc2n(n1C(C)C)=O
• Title of publication: Accessing Multiple Classes of 2 H-Indazoles: Mechanistic Implications for the Cadogan and Davis-Beirut Reactions.
• Authors of publication: Zhu, Jie S.; Li, Clarabella J.; Tsui, Ka Yi; Kraemer, Niklas; Son, Jung-Ho; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 15
• Pages of publication: 6247 - 6253
• a: 6.1799 ± 0.0009 Å
• b: 8.3702 ± 0.0013 Å
• c: 9.1069 ± 0.0014 Å
• α: 90°
• β: 106.537 ± 0.002°
• γ: 90°
• Cell volume: 451.59 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No