Information card for entry 1518126

Structure parameters

• Formula: C21 H12 Br2 O S
• Calculated formula: C21 H12 Br2 O S
• SMILES: Brc1cc(Br)cc(c2c(c3ccccc3)sc3c(c2=O)cccc3)c1
• Title of publication: Nickel-catalyzed reaction of thioisatins and alkynes: a facile synthesis of thiochromones.
• Authors of publication: Inami, Tasuku; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5660 - 5662
• a: 10.4731 ± 0.0008 Å
• b: 14.7286 ± 0.0011 Å
• c: 11.7998 ± 0.0009 Å
• α: 90°
• β: 93.328 ± 0.001°
• γ: 90°
• Cell volume: 1817.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No