Information card for entry 1517489

Structure parameters

• Chemical name: 2,3,3a,4-Tetrahydrofuro[3,2-c]isoquinolin-5(9bH)-one
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: O=C1N[C@@H]2[C@@H](OCC2)c2c1cccc2.O=C1N[C@H]2[C@H](OCC2)c2c1cccc2
• Title of publication: Rhodium(III)-Catalyzed C-H Activation/Annulation with Vinyl Esters as an Acetylene Equivalent.
• Authors of publication: Webb, Nicola J.; Marsden, Stephen P.; Raw, Steven A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4718 - 4721
• a: 7.2675 ± 0.0004 Å
• b: 12.9319 ± 0.0006 Å
• c: 9.6419 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 906.17 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No