Information card for entry 7124221

Structure parameters

• Formula: C12 H13 F N2 O2
• Calculated formula: C12 H13 F N2 O2
• Title of publication: Selective synthesis of β-nitrated N-heterocycles and N-nitroso-2-alkoxyamine aldehydes from inactivated cyclic amines promoted by tBuONO and oxoammonium salt
• Authors of publication: He, Yan; Zheng, Zhi; Liu, Yajie; Qiao, Jiajie; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.3361 ± 0.0008 Å
• b: 15.599 ± 0.0014 Å
• c: 7.4565 ± 0.0005 Å
• α: 90°
• β: 105.716 ± 0.008°
• γ: 90°
• Cell volume: 1157.29 ± 0.16 ų
• Cell temperature: 296.83 ± 0.1 K
• Ambient diffraction temperature: 296.83 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No