Information card for entry 1555876

Structure parameters

• Common name: SJY-005
• Formula: C19 H17 Br O2 S
• Calculated formula: C19 H17 Br O2 S
• SMILES: Brc1ccc(C2=C(C(CS2)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Regioselective Synthesis of Dihydrothiophenes and Thiophenes via the Rhodium-Catalyzed Transannulation of 1,2,3-Thiadiazoles with Alkenes.
• Authors of publication: Son, Jeong-Yu; Kim, Jonghye; Han, Sang Hoon; Kim, Sung Hong; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5408 - 5411
• a: 14.8765 ± 0.0006 Å
• b: 9.6372 ± 0.0004 Å
• c: 24.3534 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3491.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No