Information card for entry 7220789

Structure parameters

• Chemical name: 2-cyclohexylisothiazolo[5,4-b]pyridin-3(2H)-one
• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: C1CCCCC1N1C(=O)c2c(nccc2)S1
• Title of publication: Novel type of AIE material as highly selective fluorenscent sensor for the detection of cysteine
• Authors of publication: Tan, Xiaochen; Du, Yanan; Yang, Bingchuan; ma, chen
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.001 ± 0.004 Å
• b: 10.607 ± 0.003 Å
• c: 12.239 ± 0.004 Å
• α: 76.315 ± 0.016°
• β: 71.86 ± 0.02°
• γ: 73.22 ± 0.02°
• Cell volume: 1165.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0464
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No