Information card for entry 4110490

Structure parameters

• Formula: C12 H11 N O
• Calculated formula: C12 H11 N O
• SMILES: O=C1N2C(CC1=C)Cc1c2cccc1
• Title of publication: Pd(II)-Catalyzed Enantioselective Oxidative Tandem Cyclization Reactions. Synthesis of Indolines through C-N and C-C Bond Formation
• Authors of publication: Kai-Tai Yip; Min Yang; Ka-Lun Law; Nian-Yong Zhu; Dan Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3130 - 3131
• a: 8.694 ± 0.0017 Å
• b: 10.418 ± 0.002 Å
• c: 11.275 ± 0.002 Å
• α: 90°
• β: 110.91 ± 0.03°
• γ: 90°
• Cell volume: 954 ± 0.4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No