Information card for entry 2244110

Structure parameters

• Chemical name: 4-Bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol
• Formula: C20 H24 Br N O2
• Calculated formula: C20 H24 Br N O2
• SMILES: Brc1cc([C@H]2O[C@@H](CN2C)Cc2c(cc(cc2C)C)C)c(cc1)O.Brc1cc([C@@H]2O[C@H](CN2C)Cc2c(cc(cc2C)C)C)c(cc1)O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol
• Authors of publication: Khalilov, Ali N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 21.1019 ± 0.0003 Å
• b: 9.01359 ± 0.00011 Å
• c: 10.03985 ± 0.00011 Å
• α: 90°
• β: 96.1425 ± 0.0011°
• γ: 90°
• Cell volume: 1898.65 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes