Information card for entry 2237815

Structure parameters

• Chemical name: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-bromophenyl}(phenyl)methanone
• Formula: C21 H14 Br N O2 S
• Calculated formula: C21 H14 Br N O2 S
• SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1)OCc1nc2c(s1)cccc2
• Title of publication: {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-bromophenyl}(phenyl)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: 6
• Pages of publication: o984
• a: 15.1475 ± 0.0006 Å
• b: 7.6501 ± 0.0003 Å
• c: 15.8339 ± 0.0006 Å
• α: 90°
• β: 102.105 ± 0.003°
• γ: 90°
• Cell volume: 1794.03 ± 0.12 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: 0.1196
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes