Information card for entry 2240494

Structure parameters

• Chemical name: 2-{[1-(4-Bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione
• Formula: C20 H14 Br N3 O3
• Calculated formula: C20 H14 Br N3 O3
• SMILES: c1cccc2C(=O)C=C(C(=O)c12)OCc1cn(Cc2ccc(cc2)Br)nn1
• Title of publication: Crystal structure of 2-{[1-(4-bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione
• Authors of publication: Raja, Rajamani; Kandhasamy, Subramani; Perumal, Paramasivam T.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o231 - o232
• a: 16.4383 ± 0.0005 Å
• b: 13.1684 ± 0.0004 Å
• c: 8.2255 ± 0.0002 Å
• α: 90°
• β: 90.827 ± 0.001°
• γ: 90°
• Cell volume: 1780.36 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes