Information card for entry 2233589

Structure parameters

• Chemical name: Ethyl (1<i>R</i>,1'<i>S</i>,2'<i>S</i>,7a'<i>R</i>)-2-oxo- 1'-[(3a<i>R</i>,5<i>R</i>,5a<i>S</i>,8a<i>S</i>,8b<i>R</i>)-2,2,7,7- tetramethyltetrahydro-3a<i>H</i>- bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl]-1',2',5',6',7',7a'- hexahydro-2<i>H</i>-spiro[acenaphthylene-1,3'-pyrrolizine]-2'-carboxylate
• Formula: C32 H37 N O8
• Calculated formula: C32 H37 N O8
• SMILES: CCOC(=O)[C@@H]1[C@@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]3[C@H]2OC(O3)(C)C)(C)C)[C@H]2N([C@]31C(=O)c1c4c3cccc4ccc1)CCC2
• Title of publication: Ethyl (1<i>R</i>,1'<i>S</i>,2'<i>S</i>,7a'<i>R</i>)-2-oxo-1'-[(3a<i>R</i>,5<i>R</i>,5a<i>S</i>,8a<i>S</i>,8b<i>R</i>)-2,2,7,7-tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl]-1',2',5',6',7',7a'-hexahydro-2<i>H</i>-spiro[acenaphthylene-1,3'-pyrrolizine]-2'-carboxylate
• Authors of publication: Jagadeesan, G.; Sethusankar, K.; Prasanna, R.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o382 - o383
• a: 11.4723 ± 0.0004 Å
• b: 8.9548 ± 0.0002 Å
• c: 15.0543 ± 0.0005 Å
• α: 90°
• β: 96.99 ± 0.002°
• γ: 90°
• Cell volume: 1535.07 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1244
• 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