Information card for entry 7119864

Structure parameters

• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: OCCC(=C(c1ccccc1)\CCC#N)\c1cc(N(=O)=O)ccc1
• Title of publication: Ni-Catalyzed regio- and stereoselective addition of arylboronic acids to terminal alkynes with a directing group tether.
• Authors of publication: Hari Babu, Madala; Ranjith Kumar, Gadi; Kant, Ruchir; Sridhar Reddy, Maddi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 3894 - 3897
• a: 16.456 ± 0.013 Å
• b: 6.808 ± 0.005 Å
• c: 15.922 ± 0.013 Å
• α: 90°
• β: 111.027 ± 0.012°
• γ: 90°
• Cell volume: 1665 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1297
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No