Information card for entry 8101934

Structure parameters

• Chemical name: dimethyl (2S,3R,3aS,4S,5R,6R)-6-iodomethyl-4,5-isopropylidenedioxy- hexahydropyrrolo[1,2-b]pyrazole-2,3-dicarboxylate
• Formula: C14 H21 I N2 O6
• Calculated formula: C14 H21 I N2 O6
• SMILES: N12[C@H]([C@@H]3OC(C)(C)O[C@@H]3[C@@H]1CI)[C@H]([C@H](N2)C(=O)OC)C(=O)OC
• Title of publication: Crystal structure of dimethyl (2S,3R,3aS,4S,5R,6R)-6-iodomethyl-4, 5-isopropylidenedioxy-hexahydro-pyrrolo[1,2-b]pyrazole-2,3-dicarboxylate, C~14~H~21~IN~2~O~6~
• Authors of publication: Frey, W.; Shaw, D.; Jégou, A.; Jäger, V.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 87 - 88
• a: 9.748 ± 0.001 Å
• b: 11.701 ± 0.002 Å
• c: 15.552 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No