Information card for entry 1547553

Structure parameters

• Formula: C18 H18.74 N2 O1.37
• Calculated formula: C18 H18 N2 O1.369
• SMILES: O.O=C(N[C@H](c1ccccc1)[C@@H](c1ccccc1)CC#N)C.O=C(N[C@@H](c1ccccc1)[C@H](c1ccccc1)CC#N)C
• 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: 16.4116 ± 0.0005 Å
• b: 5.5613 ± 0.0002 Å
• c: 17.4699 ± 0.0005 Å
• α: 90°
• β: 105.341 ± 0.003°
• γ: 90°
• Cell volume: 1537.66 ± 0.09 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No