Information card for entry 4024802

Structure parameters

• Formula: C14 H18 N4 O5
• Calculated formula: C14 H18 N4 O5
• SMILES: OC(c1n(nc2c1cc(N(=O)=O)cc2)N(CC)CC)C(=O)OC
• Title of publication: Synthesis of α-Ketoester- and α-Hydroxyester-Substituted Isoindazoles via the Thermodynamic Coarctate Cyclization of Ester-Terminated Azo-Ene-Yne Systems
• Authors of publication: Sean P. McClintock; Nathan Forster; Rainer Herges; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6631 - 6636
• a: 9.739 ± 0.002 Å
• b: 14.681 ± 0.003 Å
• c: 11.462 ± 0.003 Å
• α: 90°
• β: 92.569 ± 0.004°
• γ: 90°
• Cell volume: 1637 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No