Information card for entry 2016938

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-Diethyl 2-(10,10-dimethyl-3,3-dioxo-3λ^6^-thia-4-azatricyclo[5.2.1.0^1,5^]decan-4- ylcarbonyl)-5-phenylpyrrolidine-3,4-dicarboxylate
• Formula: C27 H36 N2 O7 S
• Calculated formula: C27 H36 N2 O7 S
• SMILES: S1(=O)(=O)N(C(=O)[C@H]2N[C@H]([C@H]([C@H]2C(=O)OCC)C(=O)OCC)c2ccccc2)[C@H]2[C@@]3(CC[C@H](C2)C3(C)C)C1
• Title of publication: (2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-Diethyl 2-(10,10-dimethyl-3,3-dioxo-3λ^6^-thia-4-azatricyclo[5.2.1.0^1,5^]decan-4-ylcarbonyl)-5-phenylpyrrolidine-3,4-dicarboxylate: a novel isomorphous-by-addition compound
• Authors of publication: Gainsford, Graeme J.; Mee, Simon P. H.; Luxenburger, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o15 - o18
• a: 13.7194 ± 0.0009 Å
• b: 6.9464 ± 0.0004 Å
• c: 14.9703 ± 0.0009 Å
• α: 90°
• β: 107.148 ± 0.002°
• γ: 90°
• Cell volume: 1363.26 ± 0.15 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes