Information card for entry 7155726

Structure parameters

• Formula: C12 H13 Cl N4 O
• Calculated formula: C12 H13 Cl N4 O
• Title of publication: Copper (I) Catalyzed Oxidative Hydrolysis of Ugi 3-Component and Ugi-Azide Reaction Products Towards 2o α-Ketoamides and α-Ketotetrazoles
• Authors of publication: Collet, Jurrien; Foley, Christopher; Shaw, Arthur Y.; Orru, Romano; Ruijter, E.; Hulme, Christopher
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.6687 ± 0.0009 Å
• b: 9.7813 ± 0.0011 Å
• c: 9.8658 ± 0.0011 Å
• α: 116.485 ± 0.003°
• β: 91.631 ± 0.003°
• γ: 102.325 ± 0.003°
• Cell volume: 640.6 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No