Information card for entry 4024255

Structure parameters

• Formula: C16 H20 N4 O4 S
• Calculated formula: C16 H20 N4 O4 S
• SMILES: S(=O)(=O)(c1n(nnn1)c1ccccc1)C[C@H]1CC[C@@H]2[C@H]1OC(C)(C)O2
• Title of publication: Synthesis of Isopeptide Epoxide Peptidomimetics
• Authors of publication: Debatosh Majumdar; Matthew D. Alexander; James K. Coward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 617 - 627
• a: 9.7008 ± 0.0007 Å
• b: 11.2343 ± 0.0008 Å
• c: 16.6045 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No