Information card for entry 2209038

Structure parameters

• Chemical name: Diethyl 3,3'-(cis-[4a]-cisoid-[4a,4b]-cis-[4b]-9,11-dimethyl-2,4,6,8- tetraoxoperhydrocyclobuta[1,2-d:3,4-d]dipyrimidine-1,5-diyl)dipropionate
• Formula: C20 H28 N4 O8
• Calculated formula: C20 H28 N4 O8
• SMILES: CCOC(=O)CCN1C(=O)NC(=O)[C@@]2([C@H]1[C@]1([C@@H]2N(CCC(=O)OCC)C(=O)NC1=O)C)C.CCOC(=O)CCN1C(=O)NC(=O)[C@]2([C@@H]1[C@@]1([C@H]2N(CCC(=O)OCC)C(=O)NC1=O)C)C
• Title of publication: Diethyl 3,3'-(<i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-9,11-dimethyl-2,4,6,8-tetraoxoperhydrocyclobuta[1,2-<i>d</i>:3,4-<i>d</i>]dipyrimidine-1,5-diyl)dipropionate
• Authors of publication: Wen-Jian Tang; Qin-Hua Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1759 - o1761
• a: 12.918 ± 0.006 Å
• b: 12.09 ± 0.006 Å
• c: 15.488 ± 0.008 Å
• α: 90°
• β: 110.993 ± 0.008°
• γ: 90°
• Cell volume: 2258.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes