Information card for entry 1512130

Structure parameters

• Common name: Coumarin 343
• Chemical name: 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: C(=O)(c1c(=O)oc2c3c4c(cc2c1)CCCN4CCC3)O
• 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: 7.707 ± 0.003 Å
• b: 13.875 ± 0.005 Å
• c: 23.418 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2504.2 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No