Information card for entry 7119063

Structure parameters

• Chemical name: 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-(2-methylquinolin-8-yl)thiazol-2-amine
• Formula: C25 H25 N3 O2 S
• Calculated formula: C25 H25 N3 O2 S
• Title of publication: Synthesis and antitumor evaluation of 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-arylthiazol-2-amines
• Authors of publication: Wu, Z. L.; Fang, Y. L.; Tang, Y. T.; Xiao, M. W.; Ye, J.; Li, G. X.; Hu, A. X.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1768
• a: 19.2951 ± 0.0009 Å
• b: 13.6381 ± 0.0004 Å
• c: 19.3808 ± 0.0008 Å
• α: 90°
• β: 119.209 ± 0.005°
• γ: 90°
• Cell volume: 4451.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No