Information card for entry 2238220

Structure parameters

• Chemical name: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-chlorophenyl}(4-chlorophenyl)methanone
• Formula: C21 H13 Cl2 N O2 S
• Calculated formula: C21 H13 Cl2 N O2 S
• SMILES: Clc1ccc(cc1)C(=O)c1cc(Cl)ccc1OCc1nc2c(s1)cccc2
• Title of publication: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-chlorophenyl}(4-chlorophenyl)methanone
• Authors of publication: Venugopala, K. N.; Nayak, Susanta K.; Odhav, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1124
• a: 13.6452 ± 0.0004 Å
• b: 7.47005 ± 0.00019 Å
• c: 18.7286 ± 0.0006 Å
• α: 90°
• β: 105.772 ± 0.003°
• γ: 90°
• Cell volume: 1837.14 ± 0.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes