Information card for entry 7121181

Structure parameters

• Formula: C14 H10 Br N S
• Calculated formula: C14 H10 Br N S
• SMILES: Brc1ccc(Cc2sc3c(n2)cccc3)cc1
• Title of publication: Controllable assembly of the benzothiazole framework using a C[triple bond, length as m-dash]C triple bond as a one-carbon synthon.
• Authors of publication: Huang, Yubing; Yan, Donghao; Wang, Xu; Zhou, Peiqi; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 1742 - 1745
• a: 6.634 ± 0.0003 Å
• b: 9.3287 ± 0.0003 Å
• c: 9.7895 ± 0.0002 Å
• α: 82.039 ± 0.002°
• β: 85.191 ± 0.003°
• γ: 89.175 ± 0.003°
• Cell volume: 597.89 ± 0.04 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: 0.0274
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No