Information card for entry 4030968

Structure parameters

• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: o1c2c(cc(C(=O)OCC)c1=O)cc(C#Cc1ccc(N(C)C)cc1)cc2
• Title of publication: Two-photon fluorescent probes for biological mg(2+) detection based on 7-substituted coumarin.
• Authors of publication: Yin, Haijing; Zhang, Buchang; Yu, Haizhu; Zhu, Lin; Feng, Yan; Zhu, Manzhou; Guo, Qingxiang; Meng, Xiangming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4306 - 4312
• a: 22.0146 ± 0.0015 Å
• b: 6.9363 ± 0.0003 Å
• c: 24.0365 ± 0.0015 Å
• α: 90°
• β: 95.483 ± 0.006°
• γ: 90°
• Cell volume: 3653.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No