Information card for entry 4024351

Structure parameters

• Formula: C19 H23 N O3
• Calculated formula: C19 H23 N O3
• SMILES: O=C(OC(C)(C)C)N1c2ccc(OC)cc2[C@@H]2[C@H]3C=C[C@@H]([C@H]12)C3.O=C(OC(C)(C)C)N1c2ccc(OC)cc2[C@H]2[C@@H]3C=C[C@H]([C@@H]12)C3
• Title of publication: Palladium-Catalyzed Annulation of Haloanilines and Halobenzamides Using Norbornadiene as an Acetylene Synthon: A Route to Functionalized Indolines, Isoquinolinones, and Indoles
• Authors of publication: Praew Thansandote; David G. Hulcoop; Michael Langer; Mark Lautens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1673 - 1678
• a: 5.6973 ± 0.0004 Å
• b: 9.7733 ± 0.001 Å
• c: 15.2597 ± 0.0015 Å
• α: 76.194 ± 0.004°
• β: 79.635 ± 0.005°
• γ: 85.476 ± 0.005°
• Cell volume: 811.09 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No