Information card for entry 7227882

Structure parameters

• Common name: HAMH205
• Formula: C11 H5 F3 N2 O3 S
• Calculated formula: C11 H5 F3 N2 O3 S
• SMILES: FC(F)(F)c1cc(=O)n2c(n1)sc1cc(O)c(O)cc21
• Title of publication: Laccase-catalyzed green synthesis and cytotoxic activity of novel pyrimidobenzothiazoles and catechol thioethers
• Authors of publication: Abdel-Mohsen, H. T.; Conrad, J.; Harms, K.; Nohr, D.; Beifuss, U.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 17427
• a: 6.5438 ± 0.0004 Å
• b: 13.1859 ± 0.0007 Å
• c: 12.5014 ± 0.0007 Å
• α: 90°
• β: 93.862 ± 0.002°
• γ: 90°
• Cell volume: 1076.24 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No