Information card for entry 2207415

Structure parameters

• Formula: C13 H18 I N O2 S
• Calculated formula: C13 H18 I N O2 S
• SMILES: I[C@@H]([C@H]1N(S(=O)(=O)c2ccc(cc2)C)CCC1)C
• Title of publication: (2<i>S</i>)-2-[(1<i>R</i>)-1-Iodoethyl]-1-(4-methylphenylsulfonyl)pyrrolidine
• Authors of publication: Kakuda, Hiroko; Shiro, Motoo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3964 - o3965
• a: 6.2297 ± 0.0004 Å
• b: 12.2538 ± 0.0008 Å
• c: 19.3613 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.99 ± 0.17 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes