Information card for entry 1507739

Structure parameters

• Formula: C17 H18 N2 O2
• Calculated formula: C17 H18 N2 O2
• SMILES: C1([C@@H](C[C@@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N.C1([C@H](C[C@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N
• Title of publication: Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles.
• Authors of publication: Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2826 - 2829
• a: 10.0332 ± 0.0005 Å
• b: 6.9108 ± 0.0004 Å
• c: 22.1287 ± 0.0012 Å
• α: 90°
• β: 102.252 ± 0.003°
• γ: 90°
• Cell volume: 1499.4 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No