Information card for entry 7154190

Structure parameters

• Formula: C14 H18 N4 O5 S
• Calculated formula: C14 H18 N4 O5 S
• SMILES: [C@@]1(COS(=O)(=O)N1)(Cc1ccc(cc1)N=N#N)C(=O)OC(C)(C)C
• Title of publication: Enantioselective synthesis of α-benzylated lanthionines and related tripeptides for biological incorporation into E. coli peptidoglycan.
• Authors of publication: Denoël, Thibaut; Zervosen, Astrid; Lemaire, Christian; Joris, Bernard; Hervé, Mireille; Blanot, Didier; Zaragoza, Guillermo; Luxen, André
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 48
• Pages of publication: 9853 - 9863
• a: 5.7297 ± 0.0003 Å
• b: 16.224 ± 0.0009 Å
• c: 17.5243 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No