Information card for entry 2202685

Structure parameters

• Formula: C9 H16 N2 O2 S
• Calculated formula: C9 H16 N2 O2 S
• SMILES: C1(=O)CCCN1[C@H](C(=O)N)CCSC
• Title of publication: (2<i>S</i>)-4-(Methylsulfanyl)-2-(pyrrolidin-1-yl)butanamide
• Authors of publication: Song, Jian; Li, Xiao-Jun; Wu, Xiao-Ping; Lou, Ke-Xia; Feng, Rong-Xiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1290 - o1292
• a: 7.018 ± 0.006 Å
• b: 8.818 ± 0.007 Å
• c: 18.76 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No