Information card for entry 2236185

Structure parameters

• Common name: cyclo(pro-val)
• Chemical name: (3<i>S</i>,8a<i>S</i>)-3-Isopropylhexahydropyrrolo[1,2-<i>a</i>]pyrazine-1,4- dione
• Formula: C10 H16 N2 O2
• Calculated formula: C10 H16 N2 O2
• SMILES: CC([C@@H]1NC(=O)[C@H]2N(C1=O)CCC2)C
• Title of publication: Cyclo(-<small>L</small>-prolyl-<small>L</small>-valinyl-) from <i>Burkholderia thailandensis</i> MSMB43
• Authors of publication: Liu, Xiang-Yang; Wang, Cheng; Cheng, Yi-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3182 - o3183
• a: 5.6227 ± 0.0001 Å
• b: 10.2571 ± 0.0002 Å
• c: 34.2115 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.07 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes