Information card for entry 7241372

Structure parameters

• Formula: C13 H11 N3 O S
• Calculated formula: C13 H11 N3 O S
• 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: 4.6908 ± 0.0002 Å
• b: 9.2376 ± 0.0003 Å
• c: 14.6613 ± 0.0003 Å
• α: 94.308 ± 0.002°
• β: 93.766 ± 0.002°
• γ: 100.924 ± 0.003°
• Cell volume: 619.95 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No