Information card for entry 1518655

Structure parameters

• Formula: C13 H10 N2 O2 S
• Calculated formula: C13 H10 N2 O2 S
• SMILES: S(=O)(=O)(c1ccc(c2ncccc2)c(c1)C#N)C
• Title of publication: Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent.
• Authors of publication: Pawar, Amit B.; Chang, Sukbok
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 660 - 663
• a: 11.9124 ± 0.0016 Å
• b: 7.5041 ± 0.001 Å
• c: 14.67 ± 0.002 Å
• α: 90°
• β: 111.533 ± 0.005°
• γ: 90°
• Cell volume: 1219.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No