Information card for entry 2206686

Structure parameters

• Chemical name: 2-(2-bromo-4-chloroanilino)-2-phenylethanol
• Formula: C14 H13 Br Cl N O
• Calculated formula: C14 H13 Br Cl N O
• SMILES: Brc1c(NC(CO)c2ccccc2)ccc(Cl)c1
• Title of publication: 2-(2-Bromo-4-chloroanilino)-2-phenylethanol
• Authors of publication: Mack, Eric T.; Brown, Matthew J.; Krause, Jeanette A.; Lieberman, Deborah L.; Pinhas, Allan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2810 - o2812
• a: 25.5382 ± 0.0008 Å
• b: 25.5382 ± 0.0008 Å
• c: 8.4031 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5480.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes