Information card for entry 1517490

Structure parameters

• Chemical name: tert-Butyl 5-oxo-3a,4,5,9b-tetrahydro-1H-pyrrolo[2,3-c]isoquinoline-3(2H)-carboxylate
• Formula: C16 H20.5 N2 O3.25
• Calculated formula: C16 H20.5 N2 O3.25
• SMILES: O=C1N[C@H]2N(CC[C@H]2c2c1cccc2)C(=O)OC(C)(C)C.O.O=C(OC(C)(C)C)N1[C@H]2NC(=O)c3ccccc3[C@H]2CC1
• 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: 10.1273 ± 0.0005 Å
• b: 12.4095 ± 0.0005 Å
• c: 24.1328 ± 0.0009 Å
• α: 90°
• β: 91.343 ± 0.004°
• γ: 90°
• Cell volume: 3032 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0594
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No