Information card for entry 2213238

Structure parameters

• Chemical name: (10aS)-6-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)N2Cc3c(cccc3C(=O)[C@H]12)OC
• Title of publication: (10a<i>S</i>)-6-Methoxy-1,10a-dihydropyrrolo[1,2-<i>b</i>]isoquinoline-3,10(2<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Švorc, Ľubomír; Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Žúžiová, Jozefína
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2444 - o2444
• a: 6.1806 ± 0.0001 Å
• b: 9.2755 ± 0.0002 Å
• c: 19.4579 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1115.49 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes