Information card for entry 2230284

Structure parameters

• Chemical name: Diethyl 2-{[(5-oxo-5<i>H</i>-thiochromeno[2,3-<i>b</i>]pyridin-7- yl)amino]methylidene}propanedioate
• Formula: C20 H18 N2 O5 S
• Calculated formula: C20 H18 N2 O5 S
• SMILES: CCOC(=O)C(=CNc1ccc2c(c1)C(=O)c1c(S2)nccc1)C(=O)OCC
• Title of publication: Diethyl 2-{[(5-oxo-5<i>H</i>-thiochromeno[2,3-<i>b</i>]pyridin-7-yl)amino]methylidene}propanedioate
• Authors of publication: Khan, Muhammad Naeem; Tahir, M. Nawaz; Khan, Misbahul Ain; Munawar, Munawar Ali; Ather, Abdul Qayyum
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1348
• a: 13.8013 ± 0.0007 Å
• b: 7.518 ± 0.0003 Å
• c: 36.2743 ± 0.0015 Å
• α: 90°
• β: 94.33 ± 0.003°
• γ: 90°
• Cell volume: 3753 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.125
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes