Information card for entry 2231480

Structure parameters

• Chemical name: 5-Chloro-3-cyclohexylsulfinyl-2,7-dimethyl-1-benzofuran
• Formula: C16 H19 Cl O2 S
• Calculated formula: C16 H19 Cl O2 S
• SMILES: Clc1cc2c(S(=O)C3CCCCC3)c(oc2c(c1)C)C
• Title of publication: 5-Chloro-3-cyclohexylsulfinyl-2,7-dimethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2385
• a: 5.748 ± 0.0003 Å
• b: 11.6838 ± 0.0005 Å
• c: 12.2551 ± 0.0005 Å
• α: 70.076 ± 0.003°
• β: 77.244 ± 0.002°
• γ: 83.413 ± 0.003°
• Cell volume: 753.97 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes