Information card for entry 2206057

Structure parameters

• Chemical name: (10aS)-7-methoxy-1,10a-dihydropyrrolo[1,2-b]isoquinoline-3,10(2H,5H)-dione
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: C1CC(=O)N2Cc3cc(ccc3C(=O)[C@@H]12)OC
• Title of publication: (10a<i>S</i>)-7-Methoxy-1,10a-dihydropyrrolo[1,2-<i>b</i>]isoquinoline-3,10(2<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Kadlečíková, Katarína
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1749 - o1751
• a: 7.423 ± 0.001 Å
• b: 7.034 ± 0.001 Å
• c: 10.998 ± 0.001 Å
• α: 90°
• β: 99.67 ± 0.01°
• γ: 90°
• Cell volume: 566.08 ± 0.12 ų
• Cell temperature: 296.1 ± 0.2 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: 0.0767
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes