Information card for entry 2241262

Structure parameters

• Chemical name: (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-Butyl-2-{(<i>S</i>)-2-[(<i>S</i>)-1-(2-chloro-4-nitrobenzoyl)pyrrolidin-2-yl]-2-hydroxyethyl}decahydroisoquinoline-3-carboxamide
• Formula: C27 H39 Cl N4 O5
• Calculated formula: C27 H39 Cl N4 O5
• Title of publication: Crystal structure and absolute configuration of (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-butyl-2-[(<i>S</i>)-3-(2-chloro-4-nitrobenzamido)-2-hydroxypropyl]decahydroisoquinoline-3-carboxamide and (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-butyl-2-{(<i>S</i>)-2-[(<i>S</i>)-1-(2-chloro-4-nitrobenzoyl)pyrrolidin-2-yl]-2-hydroxyethyl}decahydroisoquinoline-3-carboxamide
• Authors of publication: Maxson, Tucker; Bertke, Jeffery A.; Gray, Danielle L.; Mitchell, Douglas A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1401 - 1407
• a: 6.4341 ± 0.0007 Å
• b: 20.28 ± 0.002 Å
• c: 11.0377 ± 0.0012 Å
• α: 90°
• β: 105.248 ± 0.001°
• γ: 90°
• Cell volume: 1389.5 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes