Information card for entry 8107542

Structure parameters

• Formula: C13 H18 N2 O4 S
• Calculated formula: C13 H18 N2 O4 S
• SMILES: c1cc(ccc1CS(=O)(=O)N1CCC[C@H]1C(=O)OC)N
• Title of publication: Crystal structure of methyl ((4-aminobenzyl)sulfonyl)-L-prolinate, C13H18N2O4S
• Authors of publication: Wang, Zhen; Zhao, Feng-Lan; Hou, Gui-Ge; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 725 - 727
• a: 6.8619 ± 0.0002 Å
• b: 12.0735 ± 0.0004 Å
• c: 16.6591 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.16 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No