Information card for entry 7112583

Structure parameters

• Formula: C12 H10 O2 S2
• Calculated formula: C12 H10 O2 S2
• SMILES: s1c(ccc1)C(=O)CCC(=O)c1cccs1
• Title of publication: Synthesis of a novel thiophene derivative that induces cancer cell apoptosis through modulation of AKT and MAPK pathways
• Authors of publication: Luo, Yi; Li, Xiaoling; Chen, Tianfeng; Wang, Yi; Zheng, Wenjie
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1143
• a: 5.6345 ± 0.0003 Å
• b: 6.2244 ± 0.0003 Å
• c: 16.3779 ± 0.0009 Å
• α: 90°
• β: 92.902 ± 0.004°
• γ: 90°
• Cell volume: 573.66 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No