Information card for entry 4030969

Structure parameters

• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: o1c(=O)c(C(=O)OCC)cc2ccc(cc12)C#Cc1ccc(N(C)C)cc1
• 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: 6.648 ± 0.002 Å
• b: 7.314 ± 0.003 Å
• c: 20.372 ± 0.007 Å
• α: 85.053 ± 0.005°
• β: 86.533 ± 0.004°
• γ: 70.707 ± 0.004°
• Cell volume: 930.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No