Information card for entry 2023037

Structure parameters

• Chemical name: 4-Oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']dipyrimidine-6-carbonitrile
• Formula: C21 H15 N5 O S2
• Calculated formula: C21 H15 N5 O S2
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']di-pyrimidine-6-carbo-nitrile.
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Mamedov, Huseyn M.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 325 - 329
• a: 5.63465 ± 0.00003 Å
• b: 18.02763 ± 0.00013 Å
• c: 18.40115 ± 0.00012 Å
• α: 90°
• β: 97.1649 ± 0.0006°
• γ: 90°
• Cell volume: 1854.58 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes