Information card for entry 7239645

Structure parameters

• Formula: C21 H17 Br2 N3 O2 S
• Calculated formula: C21 H17 Br2 N3 O2 S
• Title of publication: Direct intramolecular double cross-dehydrogentive-coupling (CDC) cyclization of N-(2-pyridyl)amidines under metal-free conditions
• Authors of publication: Yi, Fengping; Fu, Chao; Sun, Qihui; Wei, Huazhen; Yu, Genfa; Yi, Weiyin
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 72
• Pages of publication: 42172
• a: 9.1771 ± 0.0017 Å
• b: 10.3269 ± 0.0014 Å
• c: 11.308 ± 0.0012 Å
• α: 81.303 ± 0.013°
• β: 83.59 ± 0.015°
• γ: 74.781 ± 0.011°
• Cell volume: 1019.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No