Information card for entry 7156719

Structure parameters

• Formula: C15 H8 Br N S2
• Calculated formula: C15 H8 Br N S2
• Title of publication: Direct access to bis-S-heterocycles via copper-catalyzed three component tandem cyclization using S₈ as a sulfur source.
• Authors of publication: Zhou, Peiqi; Huang, Yubing; Wu, Wanqing; Yu, Wentao; Li, Jianxiao; Zhu, Zhongzhi; Jiang, Huanfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3424 - 3432
• a: 6.8836 ± 0.0003 Å
• b: 7.0346 ± 0.0003 Å
• c: 13.579 ± 0.0005 Å
• α: 88.344 ± 0.003°
• β: 89.963 ± 0.003°
• γ: 79.153 ± 0.004°
• Cell volume: 645.52 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No