Information card for entry 1518129

Structure parameters

• Formula: C16 H20 O S
• Calculated formula: C16 H20 O S
• SMILES: O=C1c2c(ccc(c2)C)SC(=C1CCC)CCC
• 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: 5.3276 ± 0.0009 Å
• b: 13.983 ± 0.002 Å
• c: 19.681 ± 0.003 Å
• α: 90°
• β: 94.9 ± 0.003°
• γ: 90°
• Cell volume: 1460.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No