Information card for entry 4513931

Structure parameters

• Formula: C13 H24 N2 O3
• Calculated formula: C13 H24 N2 O3
• SMILES: O(C(=O)N/C=C(/C)C(=O)NC(C)(C)C)C(C)(C)C
• Title of publication: A Facile Access to Primary Alkylamines and Anilines via Ir(III)-Catalyzed C‒H Amidation Using Azidoformates
• Authors of publication: Kim, Hyunwoo; Park, Gyeongtae; Park, Juhyeon; Chang, Sukbok
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 5922
• a: 17.0431 ± 0.0006 Å
• b: 25.6881 ± 0.0009 Å
• c: 10.2924 ± 0.0003 Å
• α: 90°
• β: 90.01 ± 0.001°
• γ: 90°
• Cell volume: 4506.1 ± 0.3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No