Information card for entry 2207249

Structure parameters

• Chemical name: L-1-(p-Tolylsulfonyl)proline ethyl ester
• Formula: C14 H19 N O4 S
• Calculated formula: C14 H19 N O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1CCC[C@H]1C(=O)OCC
• Title of publication: 1-(<i>p</i>-Tolylsulfonyl)-<small>L</small>-proline ethyl ester
• Authors of publication: Chen, Yong-Jiang; Xu, Gang; Cui, Yu-Bo; Huang, Wei; Gou, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3571 - o3573
• a: 7.4671 ± 0.0017 Å
• b: 11.547 ± 0.003 Å
• c: 17.445 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1504.2 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes