Information card for entry 7227883

Structure parameters

• Common name: HAMH285
• Formula: C15 H18 N2 O3 S
• Calculated formula: C15 H18 N2 O3 S
• SMILES: c1(=O)[nH]c(Sc2cc(O)c(O)cc2C)nc(c1)C(C)(C)C
• 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: 8.6208 ± 0.0004 Å
• b: 11.629 ± 0.0004 Å
• c: 15.4798 ± 0.0006 Å
• α: 90°
• β: 105.09 ± 0.001°
• γ: 90°
• Cell volume: 1498.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0814
• 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