Information card for entry 7104247

Structure parameters

• Formula: C6 H12 N4 O4
• Calculated formula: C6 H12 N4 O4
• SMILES: N(=O)(=O)NC(=O)NC(=O)NCC(C)C
• Title of publication: First total synthesis of the whole series of the antiostatins A and B.
• Authors of publication: Knott, Kerstin E; Auschill, Stefan; Jäger, Anne; Knölker, Hans-Joachim
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 1467 - 1469
• a: 10.571 ± 0.001 Å
• b: 6.448 ± 0.001 Å
• c: 28.57 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.4 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No