Information card for entry 2212058

Structure parameters

• Chemical name: 2-Ethyl-4-hydroxy-3a,4,9,9a-tetrahydro-4,9-[1',2']benzeno-1H-benz[f]isoindole- 1,3(2H)-dione
• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: OC12[C@@H]3C(=O)N(CC)C(=O)[C@@H]3C(c3ccccc13)c1ccccc21.OC12[C@H]3C(=O)N(CC)C(=O)[C@H]3C(c3ccccc13)c1ccccc21
• Title of publication: 2-Ethyl-4-hydroxy-3a,4,9,9a-tetrahydro-4,9-[1',2']benzeno-1<i>H</i>-benz[<i>f</i>]isoindole-1,3(2<i>H</i>)-dione
• Authors of publication: He, Long; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o602 - o603
• a: 7.743 ± 0.002 Å
• b: 8.133 ± 0.002 Å
• c: 13.718 ± 0.004 Å
• α: 74.57 ± 0.02°
• β: 85.06 ± 0.02°
• γ: 68.06 ± 0.02°
• Cell volume: 772.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes