Information card for entry 7106750

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: S(c1cc(c2n1cccc2)C(=O)OC)c1ccc(cc1)C
• Title of publication: Synthesis of di(hetero)aryl sulfides by directly using arylsulfonyl chlorides as a sulfur source
• Authors of publication: Qian Wu; Dongbing Zhao; Xurong Qin; Jingbo Lan; Jingsong You
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9188
• a: 6.1135 ± 0.0002 Å
• b: 7.523 ± 0.0003 Å
• c: 30.9381 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422.9 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No