Information card for entry 2102239

Structure parameters

• Chemical name: N,N'-monotiooxalyl-bis(L-leucine methyl ester)
• Formula: C16 H28 N2 O5 S
• Calculated formula: C16 H28 N2 O5 S
• SMILES: S=C(N[C@H](C(=O)OC)CC(C)C)C(=O)N[C@H](C(=O)OC)CC(C)C
• Title of publication: Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-monothiooxalyldileucine methyl ester and its dithio analogue
• Authors of publication: Kojić-Prodić, Biserka; Perić, Berislav; Zoran Štefanić; Anton Meden; Makarević, Janja; Jokić, Milan; Žinić, Mladen
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 90 - 96
• a: 12.562 ± 0.009 Å
• b: 16.156 ± 0.005 Å
• c: 21.086 ± 0.008 Å
• α: 90°
• β: 90 ± 0.003°
• γ: 90°
• Cell volume: 4279 ± 4 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54128 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No