Information card for entry 2229777

Structure parameters

• Chemical name: 2-Methyl-4-oxo-6,7,8,9-tetrahydrothieno[2',3':4,5]pyrimidino[1,2- <i>a</i>]pyridine-3-carboxylic acid
• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: OC(=O)c1c(C)sc2c1c(=O)n1c(n2)CCCC1
• Title of publication: 2-Methyl-4-oxo-6,7,8,9-tetrahydrothieno[2',3':4,5]pyrimidino[1,2-<i>a</i>]pyridine-3-carboxylic acid
• Authors of publication: Elmuradov, Burkhon Zh.; Bozorov, Khurshed A.; Okmanov, Rasul Ya.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o824
• a: 7.255 ± 0.0015 Å
• b: 20.506 ± 0.004 Å
• c: 15.824 ± 0.003 Å
• α: 90°
• β: 96.93 ± 0.03°
• γ: 90°
• Cell volume: 2337 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes