Information card for entry 4122841

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: N12C3(C=CC(=O)C=C3CC1)c1c(CC2)cccc1
• Title of publication: Construction of Erythrinane Skeleton via Pd(0)-Catalyzed Intramolecular Dearomatization of para-Aminophenols.
• Authors of publication: Xu, Ren-Qi; Gu, Qing; Wu, Wen-Ting; Zhao, Zhuo-An; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15469 - 15472
• a: 12.945 ± 0.002 Å
• b: 7.1669 ± 0.0013 Å
• c: 14.497 ± 0.003 Å
• α: 90°
• β: 114.553 ± 0.003°
• γ: 90°
• Cell volume: 1223.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No