Information card for entry 4030970

Structure parameters

• Formula: C21 H16 O5
• Calculated formula: C21 H16 O5
• SMILES: CCOC(=O)c1c(=O)oc2c(c1)ccc(c2)C#Cc1ccc(cc1)OC
• 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: 6.8676 ± 0.0004 Å
• b: 19.5592 ± 0.001 Å
• c: 13.2959 ± 0.001 Å
• α: 90°
• β: 102.771 ± 0.006°
• γ: 90°
• Cell volume: 1741.79 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No