Information card for entry 2242677

Structure parameters

• Chemical name: (3a<i>R</i>*,7a<i>S</i>*)-2-(2,6-Dioxopiperidin-3-yl)hexahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1CCCC2)[C@@H]1C(=O)NC(=O)CC1.O=C1N(C(=O)[C@@H]2[C@H]1CCCC2)[C@H]1C(=O)NC(=O)CC1
• Title of publication: Crystal structure of the thalidomide analog (3a<i>R</i>*,7a<i>S</i>*)-2-(2,6-dioxopiperidin-3-yl)hexahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
• Authors of publication: Hijji, Yousef; Benjamin, Ellis; Jasinski, Jerry P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1595 - 1598
• a: 11.4519 ± 0.0003 Å
• b: 9.237 ± 0.0003 Å
• c: 11.8727 ± 0.0004 Å
• α: 90°
• β: 90.475 ± 0.003°
• γ: 90°
• Cell volume: 1255.87 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes