Information card for entry 4032921

Structure parameters

• Formula: C14 H7 Cl O S
• Calculated formula: C14 H7 Cl O S
• SMILES: Clc1ccc2oc3c(sc4ccccc34)c2c1
• 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: 11.504 ± 0.008 Å
• b: 3.842 ± 0.002 Å
• c: 13.114 ± 0.01 Å
• α: 90°
• β: 112.364 ± 0.014°
• γ: 90°
• Cell volume: 536 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No