Information card for entry 1547552

Structure parameters

• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: c12ccccc1[C@H](NC(=O)C)[C@H](CC#N)CC2.c12ccccc1[C@@H](NC(=O)C)[C@@H](CC#N)CC2
• Title of publication: γ-Amino Butyric Acid (GABA) Synthesis Enabled by Copper-Catalyzed Carboamination of Alkenes.
• Authors of publication: Zhu, Nengbo; Wang, Ting; Ge, Liang; Li, Yajun; Zhang, Xinhao; Bao, Hongli
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4718 - 4721
• a: 14.952 ± 0.003 Å
• b: 18.354 ± 0.004 Å
• c: 9.4968 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2606.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.2576
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No