Information card for entry 1554920

Structure parameters

• Formula: C21 H16 N2 O2 S
• Calculated formula: C21 H16 N2 O2 S
• SMILES: n1(c2ccccc2c2ccccc12)c1cn(c2ccccc12)S(=O)(=O)C
• Title of publication: Efficient synthesis of C-N-coupled heterobiaryls by sequential N-H functionalization reactions.
• Authors of publication: Lee, Dong Jin; Yoo, Eun Jeong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1830 - 1833
• a: 13.529 ± 0.0011 Å
• b: 16.7566 ± 0.0013 Å
• c: 8.6938 ± 0.0007 Å
• α: 90°
• β: 116.175 ± 0.001°
• γ: 90°
• Cell volume: 1768.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No