Information card for entry 1529879

Structure parameters

• Formula: C14 H12 Br N O
• Calculated formula: C14 H12 Br N O
• SMILES: Br[C@H]1CCCO[C@@H]1C#Cc1ccc(cc1)C#N.Br[C@@H]1CCCO[C@H]1C#Cc1ccc(cc1)C#N
• Title of publication: Diastereoselective, Zinc-Catalyzed Alkynylation of α-Bromo Oxocarbenium Ions.
• Authors of publication: Haidzinskaya, Tatsiana; Kerchner, Hilary A.; Liu, Jixin; Watson, Mary P.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3857 - 3859
• a: 6.1858 ± 0.001 Å
• b: 17.934 ± 0.003 Å
• c: 11.7423 ± 0.0019 Å
• α: 90°
• β: 101.212 ± 0.003°
• γ: 90°
• Cell volume: 1277.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No