Information card for entry 4029431

Structure parameters

• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: C1c2ccccc2C(N(CCc2cc(c(cc12)OC)OC)C)C#N
• Title of publication: Ring Expansion of 1,2,3,4-Tetrahydroisoquinolines to Dibenzo[c,f]azonines. An Unexpected [1,4]-Sigmatropic Rearrangement of Nitrile-Stabilized Ammonium Ylides.
• Authors of publication: Orejarena Pacheco, Julio Cesar; Opatz, Till
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5182 - 5192
• a: 14.3891 ± 0.0008 Å
• b: 9.2391 ± 0.0006 Å
• c: 13.2215 ± 0.0009 Å
• α: 90°
• β: 107.576 ± 0.002°
• γ: 90°
• Cell volume: 1675.64 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No