Information card for entry 7228928

Structure parameters

• Formula: C25 H28 N4 O6 S2
• Calculated formula: C25 H28 N4 O6 S2
• SMILES: n1(c(=O)c(c(SC)c(N(=O)=O)c1NCc1ccc(OC)cc1)C#N)Cc1ccc(OC)cc1.O=S(C)C
• Title of publication: Synthesis and evaluation of the antitumor activity of highly functionalised pyridin-2-ones and pyrimidin-4-ones
• Authors of publication: Du, Xuan-Xuan; Huang, Rong; Yang, Chang-Long; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 64
• Pages of publication: 40067
• a: 10.2637 ± 0.0011 Å
• b: 12.3231 ± 0.0014 Å
• c: 12.7383 ± 0.0014 Å
• α: 97.156 ± 0.001°
• β: 107.733 ± 0.001°
• γ: 112.991 ± 0.001°
• Cell volume: 1357.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0834
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No