Information card for entry 7241371

Structure parameters

• Formula: C11 H9 N3 O S2
• Calculated formula: C11 H9 N3 O S2
• SMILES: S(c1nc(c(c(=O)[nH]1)C#N)c1sccc1)CC
• Title of publication: Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study
• Authors of publication: Al-Wahaibi, Lamya H.; Chakraborty, Kushumita; Al-Shaalan, Nora H.; Syed Majeed, Mohamed Yehya Annavi; Blacque, Olivier; Al-Mutairi, Aamal A.; El-Emam, Ali A.; Percino, M. Judith; Thamotharan, Subbiah
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 60
• Pages of publication: 36806 - 36817
• a: 14.5546 ± 0.0002 Å
• b: 4.9907 ± 0.0005 Å
• c: 17.1813 ± 0.0003 Å
• α: 90°
• β: 113.268 ± 0.002°
• γ: 90°
• Cell volume: 1146.5 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.027
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No