Information card for entry 7122313

Structure parameters

• Formula: C11 H12 Cl N2 O
• Calculated formula: C11 H13 Cl N2 O
• Title of publication: Copper-catalyzed amination of an α-C(sp³)-H bond in inactivated ethers to synthesize α-aminonitriles.
• Authors of publication: Yuan, Zaifeng; Zhu, Chunyu; Ma, Zhixian; Xia, Chengfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 78
• Pages of publication: 11033 - 11036
• a: 11.8906 ± 0.0018 Å
• b: 8.8166 ± 0.0014 Å
• c: 11.2785 ± 0.0017 Å
• α: 90°
• β: 104.338 ± 0.002°
• γ: 90°
• Cell volume: 1145.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0667
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No