Information card for entry 2009962

Structure parameters

• Formula: C12 H14 Cl N O4 S
• Calculated formula: C12 H14 Cl N O4 S
• SMILES: O=C([C@H]1CCCN1S(=O)(=O)Cl)OCc1ccccc1
• Title of publication: <i>N</i>-Chlorosulfonyl-<small>L</small>-proline benzyl ester
• Authors of publication: Ibbett, A.J.; Watkin, D.J.; Jones, J.H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1283 - 1284
• a: 5.6987 ± 0.0002 Å
• b: 14.384 ± 0.002 Å
• c: 17.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 6
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No