Information card for entry 2213157

Structure parameters

• Chemical name: (2S)-1-[(2R)-3-(benzylsulfanyl)-2-(tert-butoxycarbonylamino)propanoyl] tetrahydro-1H-pyrrole-2-methylcarboxylate
• Formula: C21 H30 N2 O5 S
• Calculated formula: C21 H30 N2 O5 S
• SMILES: S(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC
• Title of publication: (2<i>S</i>)-Methyl 1-[(2<i>R</i>)-3-(benzylsulfanyl)-2-(<i>tert</i>-butoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
• Authors of publication: Räisänen, Minna T.; Klinga, Martti; Leskelä, Markku; Repo, Timo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2095 - o2096
• a: 6.013 ± 0.001 Å
• b: 15.597 ± 0.003 Å
• c: 12.347 ± 0.003 Å
• α: 90°
• β: 103.34 ± 0.03°
• γ: 90°
• Cell volume: 1126.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes