Information card for entry 7112286

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: O=C(OC)c1cc(n(c2ccccc2)c1C)c1ccccc1
• Title of publication: Copper-mediated cross-coupling‒cyclization‒oxidation: a one-pot reaction to construct polysubstituted pyrroles.
• Authors of publication: Liu, Pei; Liu, Jin-Ling; Wang, Heng-Shan; Pan, Ying-Ming; Liang, Hong; Chen, Zhen-Feng
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 37
• Pages of publication: 4795 - 4798
• a: 8.7792 ± 0.0008 Å
• b: 25.118 ± 0.002 Å
• c: 14.2371 ± 0.0013 Å
• α: 90°
• β: 103.655 ± 0.002°
• γ: 90°
• Cell volume: 3050.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7112601
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No