Information card for entry 1514914

Structure parameters

• Formula: C23 H23 N3 O4
• Calculated formula: C23 H23 N3 O4
• SMILES: O(c1ccc(C(C)(C)C)cc1)Cc1nnn(c1)c1cc2ccc(OC)cc2oc1=O
• Title of publication: Design and synthesis of triazolyl coumarins as Hg2+ selective fluorescent chemosensors.
• Authors of publication: Ho, I-Ting; Lai, Ting-Ling; Wu, Ren-Tsung; Tsai, Ming-Tsung; Wu, Chun-Ming; Lee, Gene-Hsiang; Chung, Wen-Sheng
• Journal of publication: The Analyst
• Year of publication: 2012
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 5770 - 5776
• a: 5.933 ± 0.003 Å
• b: 11.085 ± 0.006 Å
• c: 15.588 ± 0.008 Å
• α: 93.5 ± 0.02°
• β: 92.85 ± 0.02°
• γ: 93.01 ± 0.02°
• Cell volume: 1020.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No