Information card for entry 2011925

Structure parameters

• Chemical name: 4-hydroxy-7-methoxy-2-methyl-5H-1-benzopyrano[4,3-b]pyridin-5-one
• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: n1c(cc(O)c2c(=O)oc3c(OC)cccc3c12)C
• Title of publication: 4-Hydroxy-7-methoxy-2-methyl-5<i>H</i>-1-benzopyrano[4,3-<i>b</i>]pyridin-5-one
• Authors of publication: Kettmann, Viktor; Světlík, Jan; Kratky, Christoph
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 590 - 592
• a: 7.333 ± 0.003 Å
• b: 9.389 ± 0.004 Å
• c: 17.161 ± 0.007 Å
• α: 90°
• β: 95.05 ± 0.04°
• γ: 90°
• Cell volume: 1176.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes