Information card for entry 1514217

Structure parameters

• Common name: BL-07-23
• Formula: C16 H14 Br N S
• Calculated formula: C16 H14 Br N S
• SMILES: Br[C@@H]([C@H]1CSC(=N1)c1ccccc1)c1ccccc1.Br[C@H]([C@@H]1CSC(=N1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of thiazolines by copper catalyzed aminobromination of thiohydroximic acids.
• Authors of publication: Lemercier, Bérénice C; Pierce, Joshua G
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 2074 - 2076
• a: 20.1806 ± 0.0005 Å
• b: 9.8469 ± 0.0002 Å
• c: 16.1504 ± 0.0004 Å
• α: 90°
• β: 116.648 ± 0.001°
• γ: 90°
• Cell volume: 2868.45 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No