Information card for entry 2238848

Structure parameters

• Chemical name: Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
• Formula: C21 H16 Br N O3
• Calculated formula: C21 H16 Br N O3
• SMILES: CCOC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Br
• Title of publication: Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
• Authors of publication: Li, Chun; Campbell, Michael J.; Weaver, Matthew J.; Duncan, Nathan S.; Hunting, Janet L.; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1804 - o1805
• a: 8.8437 ± 0.0001 Å
• b: 16.7099 ± 0.0002 Å
• c: 11.7157 ± 0.0002 Å
• α: 90°
• β: 92.419 ± 0.001°
• γ: 90°
• Cell volume: 1729.77 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No