Information card for entry 7123638

Structure parameters

• Formula: C19 H22 Cl N O4 S2
• Calculated formula: C19 H22 Cl N O4 S2
• Title of publication: Synthesis of bicyclic 1,4-thiazepines as novel anti-<i>Trypanosoma brucei brucei</i> agents.
• Authors of publication: Vairoletti, Franco; Medeiros, Andrea; Fontán, Pablo; Meléndrez, Jennifer; Tabárez, Carlos; Salinas, Gustavo; Franco, Jaime; Comini, Marcelo A.; Saldaña, Jenny; Jancik, Vojtech; Mahler, Graciela; Saiz, Cecilia
• Journal of publication: MedChemComm
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1481 - 1487
• a: 6.205 ± 0.0002 Å
• b: 8.318 ± 0.0002 Å
• c: 38.4608 ± 0.0011 Å
• α: 90°
• β: 92.7485 ± 0.0015°
• γ: 90°
• Cell volume: 1982.8 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No