Information card for entry 1512131

Structure parameters

• Common name: Coumarin 314T, Coumarin 504T
• Chemical name: ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate
• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: C(=O)(c1c(=O)oc2c3c4c(cc2c1)C(CCN4CCC3(C)C)(C)C)OCC
• Title of publication: Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 27
• Pages of publication: 14130
• a: 25.115 ± 0.008 Å
• b: 11.99 ± 0.003 Å
• c: 15.721 ± 0.005 Å
• α: 90°
• β: 126.342 ± 0.004°
• γ: 90°
• Cell volume: 3813 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No