Information card for entry 7106320

Structure parameters

• Formula: C13 H14 N2 O5 S
• Calculated formula: C13 H14 N2 O5 S
• SMILES: S=C(N(c1c(=O)oc2c(c1)ccc(O)c2)C)NC(=O)C.O
• Title of publication: A coumarin-based fluorescent probe for Hg2+ and Ag+ with an N'-acetylthioureido group as a fluorescence switch
• Authors of publication: Koji Tsukamoto; Yuka Shinohara; Shogo Iwasaki; Hatsuo Maeda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5073
• a: 7.4591 ± 0.0001 Å
• b: 9.1454 ± 0.0002 Å
• c: 11.2359 ± 0.0002 Å
• α: 92.042 ± 0.001°
• β: 106.96 ± 0.001°
• γ: 94.588 ± 0.001°
• Cell volume: 729.39 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No