Information card for entry 7107090

Structure parameters

• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: c1ccccc1c1cc(c(C=O)[nH]1)N1CCOCC1
• Title of publication: Direct synthesis of pyrroles via a silver-promoted three-component reaction involving unusual imidazole ring opening
• Authors of publication: Jing Zeng; Yaguang Bai; Shuting Cai; Jimei Ma; Xue-Wei Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12855
• a: 9.2571 ± 0.0002 Å
• b: 11.7675 ± 0.0002 Å
• c: 13.404 ± 0.0003 Å
• α: 106.279 ± 0.001°
• β: 109.121 ± 0.001°
• γ: 99.184 ± 0.001°
• Cell volume: 1272.37 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No