Information card for entry 2238287

Structure parameters

• Chemical name: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-fluorophenyl}(4-chlorophenyl)methanone
• Formula: C21 H13 Cl F N O2 S
• Calculated formula: C21 H13 Cl F N O2 S
• SMILES: Clc1ccc(cc1)C(=O)c1cc(F)ccc1OCc1nc2c(s1)cccc2
• Title of publication: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-fluorophenyl}(4-chlorophenyl)methanone
• Authors of publication: Venugopala, K. N.; Nayak, Susanta K.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1007 - o1008
• a: 19.728 ± 0.0006 Å
• b: 7.4755 ± 0.0003 Å
• c: 24.4847 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3610.9 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes