Information card for entry 1534352

Structure parameters

• Chemical name: Boc-L-Leu-L-Cys(Me)-OMe
• Formula: C16 H30 N2 O5 S
• Calculated formula: C16 H30 N2 O5 S
• SMILES: S(C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C(=O)OC)C
• Title of publication: A terminally protected dipeptide: from crystal structure and self-assembly, through co-assembly with carbon-based materials, to a ternary catalyst for reduction chemistry in water.
• Authors of publication: Mazzier, Daniela; Carraro, Francesco; Crisma, Marco; Rancan, Marzio; Toniolo, Claudio; Moretto, Alessandro
• Journal of publication: Soft matter
• Year of publication: 2015
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 238 - 245
• a: 5.08911 ± 0.00007 Å
• b: 12.09583 ± 0.00013 Å
• c: 32.4406 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1996.95 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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 all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No