Information card for entry 7219359

Structure parameters

• Formula: C17 H14 N4 O S
• Calculated formula: C17 H14 N4 O S
• SMILES: S1C(=NC(=O)C1)N1N=C(c2ccccc2)CC1c1ccncc1
• Title of publication: EGFR/HER-2 Inhibitors： Synthesis, Biological Evaluation, 3D − QSAR Analysis of Dihydropyridin Containing Thiazolinone Derivatives
• Authors of publication: Ren, Yu-Jia; Wang, Zhong-Chang; Zhang, Xin; Qiu, Han-Yue; Wang, Peng-Fei; Jiang, Ai-Qin; Zhu, Hai-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.7819 ± 0.0012 Å
• b: 10.0431 ± 0.0017 Å
• c: 10.0631 ± 0.0015 Å
• α: 99.637 ± 0.005°
• β: 96.381 ± 0.005°
• γ: 99.61 ± 0.005°
• Cell volume: 756.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No