Information card for entry 4023177

Structure parameters

• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: c12ccccc1c(C(=O)OCC)nn2C(=O)OCC
• Title of publication: Synthesis of Indazoles by the [3+2] Cycloaddition of Diazo Compounds with Arynes and Subsequent Acyl Migration
• Authors of publication: Zhijian Liu; Feng Shi; Pablo D. G. Martínez; Cristiano Raminelli; Richard C. Larock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 219 - 226
• a: 7.5146 ± 0.0015 Å
• b: 8.3627 ± 0.0016 Å
• c: 20.76 ± 0.004 Å
• α: 90°
• β: 99.188 ± 0.004°
• γ: 90°
• Cell volume: 1287.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No