Information card for entry 4128672

Structure parameters

• Formula: C15 H20 N2 O3
• Calculated formula: C15 H20 N2 O3
• SMILES: c12cc(c(cc1cn(C1CCCCC1)n2=O)OC)OC
• 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: 8.322 ± 0.002 Å
• b: 17.969 ± 0.004 Å
• c: 18.785 ± 0.004 Å
• α: 90°
• β: 93.483 ± 0.004°
• γ: 90°
• Cell volume: 2803.9 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No