Information card for entry 2214044

Structure parameters

• Chemical name: 2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylic acid
• Formula: C11 H13 N O4
• Calculated formula: C11 H13 N O4
• SMILES: OC(=O)[C@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)CC.OC(=O)[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC
• Title of publication: 2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylic acid
• Authors of publication: Mutikainen, Ilpo; Kiriazis, Alexandros; Leikoski, Tuomo; Yli-Kauhaluoma, Jari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3240 - o3240
• a: 8.432 ± 0.001 Å
• b: 8.588 ± 0.001 Å
• c: 14.342 ± 0.002 Å
• α: 90°
• β: 94.07 ± 0.02°
• γ: 90°
• Cell volume: 1035.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes