Information card for entry 1502078

Structure parameters

• Formula: C18 H18 N2 O2 S
• Calculated formula: C18 H18 N2 O2 S
• SMILES: s1c(cc2c1C[C@H]([C@]2(C#N)C(C)C)C)c1cc(N(=O)=O)ccc1.s1c(cc2c1C[C@@H]([C@@]2(C#N)C(C)C)C)c1cc(N(=O)=O)ccc1
• Title of publication: Synthesis of polycyclic molecules by double C(sp2)-H/C(sp3)-H arylations with a single palladium catalyst.
• Authors of publication: Pierre, Cathleen; Baudoin, Olivier
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1816 - 1819
• a: 7.0978 ± 0.0008 Å
• b: 22.731 ± 0.002 Å
• c: 11.178 ± 0.002 Å
• α: 90°
• β: 117.72 ± 0.01°
• γ: 90°
• Cell volume: 1596.5 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.1103
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections: 0.2037
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0167
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No