Information card for entry 4026980

Structure parameters

• Formula: C19 H20 N2
• Calculated formula: C19 H20 N2
• SMILES: n1(c(cc(C)c1C)c1ccccc1)N(C)c1ccccc1
• Title of publication: Synthesis of Pyrroles through a 4π-Electrocyclic Ring-Closure Reaction of 1-Azapentadienyl Cations
• Authors of publication: Rishikesh Narayan; Roland Fröhlich; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1868 - 1879
• a: 18.0934 ± 0.0003 Å
• b: 8.1573 ± 0.0002 Å
• c: 21.2642 ± 0.0004 Å
• α: 90°
• β: 99.461 ± 0.002°
• γ: 90°
• Cell volume: 3095.76 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No