Information card for entry 1516385

Structure parameters

• Formula: C14 H9 N O3
• Calculated formula: C14 H9 N O3
• SMILES: o1c2ccccc2c(=O)c(O)c1c1ncccc1
• Title of publication: Dual excited-state intramolecular proton transfer reaction in 3-hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one.
• Authors of publication: Chen, Chyi-Lin; Lin, Chun-Wei; Hsieh, Cheng-Chih; Lai, Chin-Hung; Lee, Gene-Hsiang; Wang, Chih-Chieh; Chou, Pi-Tai
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 1
• Pages of publication: 205 - 214
• a: 11.4213 ± 0.0003 Å
• b: 12.9119 ± 0.0004 Å
• c: 7.4058 ± 0.0002 Å
• α: 90°
• β: 99.8483 ± 0.0016°
• γ: 90°
• Cell volume: 1076.04 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No