Information card for entry 7153912

Structure parameters

• Formula: C20 H16 N4 O2
• Calculated formula: C20 H16 N4 O2
• SMILES: [n-]1c(c2ccc(N(=O)=O)cc2)c(n2c[n+](C)cc2)c(c2ccccc2)c1
• Title of publication: A simple approach to pyrrolylimidazole derivatives by azirine ring expansion with imidazolium ylides.
• Authors of publication: Khlebnikov, Alexander F.; Tomashenko, Olesya A.; Funt, Liya D.; Novikov, Mikhail S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 34
• Pages of publication: 6598 - 6609
• a: 11.4914 ± 0.0004 Å
• b: 11.8011 ± 0.0003 Å
• c: 13.043 ± 0.0006 Å
• α: 90°
• β: 107.162 ± 0.005°
• γ: 90°
• Cell volume: 1690.02 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No