Information card for entry 4034529

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: O(/C(=C(C)\c1ccc(cc1)C)C#N)c1ccccc1
• Title of publication: Regio- and Stereoselective Carboindation of Internal Alkynyl Ethers with Organosilicon or -stannane Nucleophiles.
• Authors of publication: Kang, Kyoungmin; Nishimoto, Yoshihiro; Yasuda, Makoto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13345 - 13363
• a: 10.7276 ± 0.0003 Å
• b: 6.04195 ± 0.00012 Å
• c: 21.376 ± 0.0005 Å
• α: 90°
• β: 92.5 ± 0.002°
• γ: 90°
• Cell volume: 1384.18 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 3.418
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No