Information card for entry 7229754

Structure parameters

• Chemical name: 1
• Formula: C34 H29 N3 O3
• Calculated formula: C34 H29 N3 O3
• SMILES: o1c(=O)c(n2c(c(nc2c2ccccc2O)c2ccccc2)c2ccccc2)cc2c1cc(N(CC)CC)cc2
• Title of publication: Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.
• Authors of publication: Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 6060 - 6072
• a: 14.0571 ± 0.0005 Å
• b: 13.268 ± 0.0005 Å
• c: 15.3305 ± 0.0005 Å
• α: 90°
• β: 104.964 ± 0.001°
• γ: 90°
• Cell volume: 2762.32 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No