Information card for entry 4032920

Structure parameters

• Formula: C18 H16 O S
• Calculated formula: C18 H16 O S
• SMILES: s1c2c(cccc2)c2oc3c(c12)ccc(c3)C(C)(C)C
• Title of publication: Ullmann-Type Intramolecular C-O Reaction Toward Thieno[3,2-b]furan Derivatives with up to Six Fused Rings.
• Authors of publication: Chen, Daoliang; Yuan, Dafei; Zhang, Cheng; Wu, Hao; Zhang, Jianyun; Li, Baolin; Zhu, Xiaozhang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10920 - 10927
• a: 11.939 ± 0.005 Å
• b: 5.977 ± 0.003 Å
• c: 19.793 ± 0.009 Å
• α: 90°
• β: 101.211 ± 0.006°
• γ: 90°
• Cell volume: 1385.5 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No