Information card for entry 2017207

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)- 4-(10,10-dimethyl-3,3-dioxo-3λ^6^-thia-4-azatricyclo[5.2.1.0^1,5^]decan- 4-ylcarbonyl)-2,6-diphenylperhydropyrrolo[3,4-<i>c</i>]pyrrole-1,3-dione
• Formula: C29 H31 N3 O5 S
• Calculated formula: C29 H31 N3 O5 S
• SMILES: O=C(N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1
• Title of publication: `Segmented' crystals solved using synchrotron radiation: (2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-4-(10,10-dimethyl-3,3-dioxo-3λ^6^-thia-4-azatricyclo[5.2.1.0^1,5^]decan-4-ylcarbonyl)-2,6-diphenylperhydropyrrolo[3,4-<i>c</i>]pyrrole-1,3-dione
• 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: 7
• Pages of publication: o331 - o334
• a: 7.399 ± 0.0015 Å
• b: 26.328 ± 0.005 Å
• c: 13.214 ± 0.003 Å
• α: 90°
• β: 91.17 ± 0.03°
• γ: 90°
• Cell volume: 2573.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.773 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes