Information card for entry 4027897

Structure parameters

• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: C(=N\O/C=C/C(=O)OC)(\C)c1ccc(cc1)N(=O)=O
• Title of publication: Development of a Gold-Multifaceted Catalysis Approach to the Synthesis of Highly Substituted Pyrroles: Mechanistic Insights via Huisgen Cycloaddition Studies
• Authors of publication: Simbarashe Ngwerume; William Lewis; Jason E. Camp
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 920 - 934
• a: 10.908 ± 0.0016 Å
• b: 11.3838 ± 0.0018 Å
• c: 11.6457 ± 0.0015 Å
• α: 64.786 ± 0.014°
• β: 86.639 ± 0.011°
• γ: 72.367 ± 0.014°
• Cell volume: 1242.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No