Information card for entry 4028950

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• Title of publication: Study of the Cis to Trans Isomerization of 1-Phenyl-2,3-disubstituted Tetrahydro-β-carbolines at C(1). Evidence for the Carbocation-Mediated Mechanism
• Authors of publication: Kumpaty, Hephzibah J.; Van Linn, Michael L.; Kabir, M. Shahjahan; Försterling, F. Holger; Deschamps, Jeffrey R.; Cook, James M.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 2771 - 2779
• a: 12.2561 ± 0.0006 Å
• b: 9.8431 ± 0.0005 Å
• c: 14.5414 ± 0.0007 Å
• α: 90°
• β: 99.445 ± 0.001°
• γ: 90°
• Cell volume: 1730.46 ± 0.15 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 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: 0.0729
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No