Information card for entry 2233431

Structure parameters

• Chemical name: 4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4- azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
• Formula: C16 H16 N2 O6
• Calculated formula: C16 H16 N2 O6
• SMILES: O1[C@@H]2[C@@H]3C(=O)N(N4C(=O)[C@H]5[C@H]([C@H]6O[C@@H]5CC6)C4=O)C(=O)[C@@H]3[C@H]1CC2
• Title of publication: 4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
• Authors of publication: Wang, Peng-Peng; Lin, Qiu-Yue; Zhang, Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o381
• a: 10.2342 ± 0.0006 Å
• b: 10.5673 ± 0.0006 Å
• c: 27.3485 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2957.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes