Information card for entry 7151431

Structure parameters

• Common name: (3aS,11bS,11cR)-3a,4,5,11c-Tetrahydro-10b-hydroxy-furo-(3',2':3,4) pyrido(2,1-a)isoindol-2(1H),7(11bH)-dione
• Chemical name: (3aS,11bS,11cR)-3a,4,5,11c-Tetrahydro-10b-hydroxy-furo-[3',2' :3,4] pyrido[2,1-a]isoindol-2(1H),7(11bH)-dione
• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: O=C1N2CC[C@@H]3OC(=O)C[C@@H]3[C@]2(O)c2c1cccc2
• Title of publication: Stereoselective tetrapyrido[2,1-a]isoindolone synthesis via carbanionic and radical intermediates: a model study for the Tacaman alkaloid D/E ring fusionElectronic supplementary information (ESI) available: Experimental details for compounds 21?23. See http://www.rsc.org/suppdata/ob/b3/b303031h/
• Authors of publication: Hunter, Roger; Richards, Philip
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2348
• a: 8.375 ± 0.001 Å
• b: 7.653 ± 0.001 Å
• c: 9.691 ± 0.001 Å
• α: 90°
• β: 100.634 ± 0.001°
• γ: 90°
• Cell volume: 610.47 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No